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Molecule
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
Identifiers
CAS Registry Number
3939-01-3
SMILES
COC(=O)C1CN(Cc2ccccc2)CCC1=O.Cl
InChI Key
BRADBAOVPACOQQ-UHFFFAOYSA-N
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
Names and Synonyms
- 3-Piperidinecarboxylic Acid, 4-Oxo-1-(Phenylmethyl)-, Methyl Ester, Hydrochloride (1:1) Synonym
- 3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, methyl ester, hydrochloride (1:1) Synonym
- Nipecotic acid, 1-benzyl-4-oxo-, methyl ester, hydrochloride Synonym
- 3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, methyl ester, hydrochloride Synonym
- 1-Benzyl-4-oxo-3-piperidinecarboxylic acid methyl ester monohydrochloride Synonym
- 1-Benzyl-3-(methoxycarbonyl)-4-oxopiperidine monohydrochloride Synonym
- Methyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride Synonym
- 1-Benzyl-4-oxopiperidine-3-carboxylic acid methyl ester hydrochloride Synonym
- 1-Benzyl-3-carbomethoxy-4-piperidone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 283.75 g/mol | CAS Common Chemistry |
| 283.755 g/mol | RDKit | |
| 283.752 g/mol | chempirical lib | |
| 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 |
| 46.38 Ų | chempirical lib | |
| LogP | 1.6723999999999999 | RDKit |
| 1.6724 | RDKit | |
| Molar Refractivity | 74.09700000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 283.097521116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 283.75 g/mol. Edit any field — others recompute live.
