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Molecule
3-Piperidinecarboxylic Acid, 4-Oxo-, Methyl Ester, Hydrochloride (1:1)
CAS: 71486-53-8 · C7H12ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71486-53-8
- Molecular Formula
- C7H12ClNO3
- Molecular Mass
- 193.63 g/mol
Identifiers
CAS Registry Number
71486-53-8
SMILES
COC(=O)C1CNCCC1=O.Cl
InChI Key
NMAACQILAGCQPR-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H
Names and Synonyms
- 3-Piperidinecarboxylic Acid, 4-Oxo-, Methyl Ester, Hydrochloride (1:1) Synonym
- 3-Piperidinecarboxylic acid, 4-oxo-, methyl ester, hydrochloride (1:1) Synonym
- 3-Piperidinecarboxylic acid, 4-oxo-, methyl ester, hydrochloride Synonym
- 3-(Methoxycarbonyl)-4-piperidone hydrochloride Synonym
- Methyl 4-oxo-3-piperidinecarboxylate hydrochloride Synonym
- 3-Methoxycarbonyl-4-oxopiperidinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.63 g/mol | CAS Common Chemistry |
| 193.627 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC)C1C(=O)CCNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NMAACQILAGCQPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Piperidinecarboxylic acid, 4-oxo-, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.4 Ų | RDKit |
| LogP | -0.24019999999999986 | RDKit |
| -0.2402 | RDKit | |
| Molar Refractivity | 45.24770000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 193.050570924 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 193.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12ClNO3.
