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Molecule
3-Piperidinecarboxylic Acid, 4-Oxo-, Ethyl Ester, Hydrochloride (1:1)
CAS: 4644-61-5 · C8H14ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4644-61-5
- Molecular Formula
- C8H14ClNO3
- Molecular Mass
- 207.66 g/mol
Identifiers
CAS Registry Number
4644-61-5
SMILES
CCOC(=O)C1CNCCC1=O.Cl
InChI Key
RTYXWLMQWSFXNI-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H
Names and Synonyms
- 3-Piperidinecarboxylic Acid, 4-Oxo-, Ethyl Ester, Hydrochloride (1:1) Systematic Name
- 3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester, hydrochloride (1:1) Synonym
- Nipecotic acid, 4-oxo-, ethyl ester, hydrochloride Synonym
- 3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester, hydrochloride Synonym
- 3-Ethoxycarbonyl-4-piperidinone hydrochloride Synonym
- Ethyl 4-piperidone-3-carboxylate hydrochloride Synonym
- 3-Ethoxycarbonyl-4-piperidone hydrochloride Synonym
- Ethyl 4-oxo-3-piperidinecarboxylate hydrochloride Synonym
- 4-Oxo-3-piperidinecarboxylic acid ethyl ester hydrochloride Synonym
- 3-(Ethoxycarbonyl)-4-oxopiperidinium chloride Synonym
- NSC 74467 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.66 g/mol | CAS Common Chemistry |
| 207.65699999999998 g/mol | RDKit | |
| 207.657 g/mol | RDKit | |
| 207.654 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCC)C1C(=O)CCNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RTYXWLMQWSFXNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C (decomp) | CAS Common Chemistry |
| Name | 3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.4 Ų | RDKit |
| LogP | 0.1498999999999998 | RDKit |
| 0.1499 | RDKit | |
| Molar Refractivity | 49.86470000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 207.066220988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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1
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200 ppm
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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 = 207.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14ClNO3.
