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Mar. 25th 2025
Ethyl (3R)-piperidine-3-carboxylate is an organic compound with specific physical and chemical properties and safety information, and its chemical name is 3-ethylpiperidine-3-carboxylate ethyl ester. The appearance is a light yellow liquid. It can serve as an intermediate or be used to prepare other drugs and chemicals, and may have potential application value in chemical synthesis and other fields.
Additional information of chemical compound:
|
Chemical Formula |
C8H15NO2 |
|
Exact Mass |
157.11 |
|
Molecular Weight |
157.21 |
|
m/z |
157.11 (100.0%), 158.11 (8.7%) |
|
Elemental Analysis |
C, 61.12; H, 9.62; N, 8.91; O, 20.35 |
|
Boiling point |
110 °C / 20mmHg |
|
Density |
1,02 g/cm3 |
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Organic synthesis intermediates
Ethyl (3R)-piperidine-3-carboxylate, as an organic compound, is likely to be used as an intermediate in organic synthesis. It can be transformed into other compounds with specific functions through a series of chemical reactions to meet specific application requirements.
Drug Development
In the field of pharmaceutical research and drug development, (R)-3-piperidinecarboxylic acid ethyl ester may exhibit potential pharmacological activity and can also serve as a critical chiral precursor for complex drug synthesis. However, it should be clearly noted that this compound is not directly formulated or used as a finished drug, but rather acts as an essential chemical tool and synthetic raw material in the early research and development process.
Chemical research
In chemical research, (R) -3-piperidinecarboxylic acid ethyl ester may be used to explore new chemical reaction pathways, synthesis methods, or chemical properties.
In addition, it may also serve as a teaching reagent in chemistry education, used to demonstrate or teach relevant concepts of organic chemistry.
Other areas
In addition to the above applications, (R) -3-piperidinecarboxylic acid ethyl ester may also have potential application value in other fields, such as materials science, environmental science, etc. However, the applications in these fields may require further research and exploration.
Explanation of substitutes for this organic compound
Due to the similar stereochemical properties between Ethyl (3R) - piperidine-3-carboxate and chiral pyridine derivatives, their derivatives may potentially replace this compound. The following is an explanation for chiral pyridine derivatives:
Definition and Structure
Chiral pyridine derivatives refer to compounds with different substituents on the pyridine ring and a chiral center. Piperidine ring is a six membered nitrogen heterocyclic ring with stable structure and easy chemical modification, therefore chiral pyridine derivatives have diverse chemical structures and properties.
Synthesis method
Chiral pyridine derivatives can be synthesized through various methods, some of which are common and include:
Asymmetric hydrogenation or transfer hydrogenation
Chiral pyridine is directly obtained by reducing pyridine through asymmetric hydrogenation or transfer hydrogenation. This method has the characteristics of short synthesis steps, green and clean, high enantioselectivity, and cheap and easily obtainable raw materials.
Hetero Diels Alder reaction
Synthesize chiral pyridine derivatives using intramolecular or intermolecular Diels Alder reactions.
This method can synthesize six membered heterocycles with biological activity, and the reaction conditions are mild and easy to control.
Chiral catalyst catalysis
Under the action of chiral catalysts, chiral pyridine derivatives are synthesized through specific chemical reactions. This method can obtain products with high enantioselectivity and relatively mild reaction conditions.
Nature and Application
Medicinal Chemistry
Chiral pyridine derivatives have a wide range of applications in medicinal chemistry. Due to the fact that drug receptors can usually only be selectively recognized by one chiral drug molecule, chiral pyridine derivatives play an important role in drug development. They can be used as precursors or active ingredients for drugs to treat various diseases.
Organic Chemistry
Chiral pyridine derivatives serve as important synthetic intermediates in organic chemistry, used for synthesizing various complex molecules.
They have diverse chemical structures and properties and can participate in various chemical reactions.
Such as addition reactions, substitution reactions, etc.
Biological research
Chiral pyridine derivatives also have a wide range of applications in biological research.
They can serve as probes or ligands for bioactive molecules, used to study the structure and function of biomolecules. In addition, chiral pyridine derivatives can also be used for molecular recognition, targeted design, and signal transduction research in biological processes.
The discovery and research of this compound
The discovery and research of Ethyl (3R)-piperidine-3-carboxylate mainly focus on its synthesis methods and potential applications. Here are some key points:
Development of synthesis methods.
A novel palladium catalyzed reaction has been developed for the synthesis of asymmetric diamide scaffolds containing alpha ketoester groups, involving the synthesis of Ethyl (3R) - piperidine-3-carboxate
This method is atomically economical, gentle, and efficient, and can obtain the target product with high yield.
Assessment of antibacterial, antifungal, and anticancer activity.
The newly synthesized products, especially the 2- (2-benzobenzamido) ethyl 2-oxo-2-arylacetate derivatives (3i and 3r), were evaluated for their antibacterial, antifungal, and anticancer activities in vitro and showed significant activity
Spectral technology and X-ray crystallographic analysis.
The synthesized product is confirmed by spectroscopic techniques (such as FT-IR, 1H NMR, 13C NMR, HRMS spectroscopy) and X-ray crystallographic analysis
Synthesis and purity of chiral compounds.
During the synthesis process, special attention was paid to the synthesis and purity of chiral compounds, such as Methyl (3R, 4R) -3- (7H-pyrrolo [2,3-d] pyridine 7-yl) -4-vinyltetrahydrofuran-3-carboxylate (3g) and other similar compounds, which have high purity (e.g. 74% ee) and high yield (e.g. 86%)
Analytical Techniques for Ethyl (3R) - piperidine-3-carboxate: Revealing the Truth of Solid State
Ethyl (3R)-piperidine-3-carboxylate ((R) -3-piperidinecarboxylate) is an important organic compound with a molecular formula of C ₈ H ₁ NO ₂ and a molecular weight of 157.21. As a chiral compound, it has a wide range of applications in drug synthesis, asymmetric catalysis, and other fields. However, there is relatively little research on its solid-state properties, especially in terms of crystal structure, thermal stability, solubility, and other aspects.
X-ray diffraction (XRD)
XRD is one of the most direct and effective methods for studying crystal structures. XRD can determine the lattice parameters, space groups, atomic positions, and other information of the crystal, thereby revealing the microstructure of the crystal.
XRD can be used to determine the presence of multiple crystal forms and structural differences among different crystal forms of Ethyl (3R) - piperidine-3-carboxate.
Differential Scanning Calorimetry (DSC)
DSC is a thermal analysis technique that studies the thermal transformation behavior of a sample, such as melting, crystallization, and glass transition, by measuring the amount of heat absorbed or released during heating or cooling.
For Ethyl (3R) - piperidine-3-carboxate, DSC can be used to determine its melting point, thermal stability, and the presence of polymorphic transformation.
Thermogravimetric Analysis (TGA)
TGA is also a thermal analysis technique that can study the thermal decomposition behavior of a sample by measuring the change in mass of the sample during heating.
TGA can be used to determine the thermal decomposition temperature, decomposition products, and thermal stability of Ethyl (3R) - piperidine-3-carboxate.
Infrared Spectroscopy (IR)
IR is a molecular vibrational spectroscopy technique that determines the chemical bonds and functional groups present in a sample by measuring its absorption of infrared light.
For Ethyl (3R) - piperidine-3-carboxate, IR can be used to confirm its chemical structure, especially the presence of functional groups.
Nuclear Magnetic Resonance (NMR)
NMR is a spectroscopic technique based on the magnetic moment of atomic nuclei.
By measuring the resonance frequency of atomic nuclei in a magnetic field in a sample, the chemical environment, molecular structure, and molecular dynamics of atomic nuclei in a molecule can be determined.
NMR can be used to determine the stereochemical structure, molecular conformation, and intermolecular interactions of Ethyl (3R) - piperidine-3-carboxate.
IR analysis
Mix the Ethyl (3R) - piperidine-3-carboxate sample evenly with KBr and press it into tablets, then scan it using an infrared spectrometer. The scanning range is 4000~400 cm ⁻¹, with a resolution of 4 cm ⁻¹.The IR spectrum shows a broad peak near 3300 cm ⁻¹ for Ethyl (3R) - piperidine-3-carboxate, corresponding to N-H stretching vibration (possibly from trace amounts of water or impurities); There are multiple peaks within the range of 2950-2850 cm ⁻¹, corresponding to C-H stretching vibration.
There is a strong peak near 1730 cm ⁻¹, corresponding to the stretching vibration of C=O (ester group); There are multiple peaks within the range of 1600-1450 cm ⁻¹, corresponding to C-N and C-C stretching vibrations. These characteristic peaks are consistent with the chemical structure of Ethyl (3R) - piperidine-3-carboxate.
Solid state analysis of Ethyl (3R) - piperidine-3-carboxate
XRD analysis
Place the Ethyl (3R) - piperidine-3-carboxate sample on an XRD sample stage and scan it using Cu K α radiation (λ=1.5418 Å). The scanning range is 2 θ=5 °~50 °, with a step size of 0.02 ° and a scanning speed of 2 °/min.The XRD pattern shows that there are multiple diffraction peaks in the range of 2 θ=10 °~30 ° for Ethyl (3R) - piperidine-3-carboxate, indicating its crystal structure. By comparing the standard card and simulated graph, its crystal structure can be preliminarily determined.Further analysis suggests that the compound may exist in multiple crystal forms, with differences in diffraction peak positions and intensities among different crystal forms.
This may be due to differences in intermolecular interactions such as hydrogen bonding, π - π stacking, etc.
DSC analysis
Take about 5 mg of Ethyl (3R) - piperidine-3-carboxate sample and place it in a DSC aluminum crucible. Heat it from room temperature to 200 ° C at a rate of 10 ° C/min under a nitrogen atmosphere.The DSC curve shows that Ethyl (3R) - piperidine-3-carboxate exhibits an endothermic peak at approximately 90 ° C, corresponding to its melting process.
In addition, no other obvious thermal transition peaks were observed during the heating process, indicating that the compound did not undergo polycrystalline or glass transition before melting. However, it is worth noting that different batches of samples may have melting point differences due to different preparation conditions, such as crystallization rate, solvent type, etc.
TGA analysis
Take about 10 mg of Ethyl (3R) - piperidine-3-carboxate sample and place it in a TGA crucible. Heat it from room temperature to 500 ° C at a rate of 10 ° C/min under a nitrogen atmosphere.
The TGA curve shows that Ethyl (3R) - piperidine-3-carboxate begins to lose weight at around 150 ° C and completes the weight loss at around 300 ° C.This indicates that the compound begins to undergo thermal decomposition at around 150 ° C, and the decomposition products may include carbon dioxide, water, and other small molecule organic compounds. Further analysis suggests that the thermal decomposition process may involve hydrolysis of ester groups and ring opening reactions of pyridine rings.
FAQ
What is Ethyl (3R)-piperidine-3-carboxylate?
This is a typical chiral piperidine heterocyclic compound with high optical purity. It features a piperidine six-membered nitrogen heterocycle, with an ethyl carboxylate group attached at the 3-position in R configuration. As a crucial chiral building block in pharmaceutical chemistry, it possesses stable molecular structure and good chemical reactivity, which can be further modified through ester hydrolysis, amination and cyclization reactions to derive a variety of complex bioactive molecules.
What is its main use?
It is mainly used as chiral intermediate for drug synthesis.
Is this directly used as a clinical drug?
Definitely not. This chiral ester compound only acts as a synthetic precursor and chemical raw material in the early stage of drug development, and has not been developed into a finished pharmaceutical preparation for direct clinical medication. It needs to undergo multi-step structural optimization, derivatization and pharmacological screening before obtaining candidate drug molecules with definite efficacy, and it cannot be independently used for disease treatment or daily health care.
What are its storage requirements?
Seal and store in dry, cool and dark conditions.
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