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3-Piperidinecarboxylic Acid, 4-Oxo-1-(Phenylmethyl)-, Ethyl Ester, Hydrochloride (1:1)
CAS: 1454-53-1 | C15H20ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1454-53-1
Molecular Formula:
C15H20ClNO3
Molecular Mass:
297.78 g/mol
Names and Synonyms:
3-Piperidinecarboxylic Acid, 4-Oxo-1-(Phenylmethyl)-, Ethyl Ester, Hydrochloride (1:1)
3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride (1:1)
Nipecotic acid, 1-benzyl-4-oxo-, ethyl ester, hydrochloride
3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride
1-Benzyl-3-(ethoxycarbonyl)-4-piperidone hydrochloride
N-Benzyl-3-carbethoxy-4-piperidone hydrochloride
Ethyl 1-benzyl-4-oxopiperidine-3-carboxylate hydrochloride
NSC 15156
1-Benzyl-4-oxopiperidine-3-carboxylic acid ethyl ester hydrochloride
1-Benzyl-3-carbethoxy-4-piperidone hydrochloride
Identifiers:
SMILES:
CCOC(=O)C1CN(Cc2ccccc2)CCC1=O.Cl
InChI:
InChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H
Key Properties
Melting Point
175 °C (decomp) @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.78 g/mol | CAS Common Chemistry |
| 297.782 g/mol | RDKit | |
| 297.11317118 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OCC)C1C(=O)CCN(CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YPFMNHZRNXPYBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 2.0625000000000004 | RDKit |
| Molar Refractivity | 78.71400000000004 | RDKit |
