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3-Piperidinecarboxylic Acid, 4-Oxo-1-(Phenylmethyl)-, Methyl Ester, Hydrochloride (1:1)
CAS: 3939-01-3 | C14H18ClNO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
3939-01-3
Molecular Formula:
C14H18ClNO3
Molecular Mass:
283.75 g/mol
Names and Synonyms:
3-Piperidinecarboxylic Acid, 4-Oxo-1-(Phenylmethyl)-, Methyl Ester, Hydrochloride (1:1)
3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, methyl ester, hydrochloride (1:1)
Nipecotic acid, 1-benzyl-4-oxo-, methyl ester, hydrochloride
3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, methyl ester, hydrochloride
1-Benzyl-4-oxo-3-piperidinecarboxylic acid methyl ester monohydrochloride
1-Benzyl-3-(methoxycarbonyl)-4-oxopiperidine monohydrochloride
Methyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride
1-Benzyl-4-oxopiperidine-3-carboxylic acid methyl ester hydrochloride
1-Benzyl-3-carbomethoxy-4-piperidone hydrochloride
Identifiers:
SMILES:
COC(=O)C1CN(Cc2ccccc2)CCC1=O.Cl
InChI:
InChI=1S/C14H17NO3.ClH/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3;1H
Key Properties
Melting Point
173-174 °C (decomp)
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 | 283.75 g/mol | CAS Common Chemistry |
| 283.755 g/mol | RDKit | |
| 283.097521116 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC)C1C(=O)CCN(CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17NO3.ClH/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BRADBAOVPACOQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173-174 °C (decomp) | CAS Common Chemistry |
| Name | 3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.6723999999999999 | RDKit |
| Molar Refractivity | 74.09700000000004 | RDKit |
