Back to Search
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
Names and Synonyms:
3-Piperidinecarboxylic Acid, 4-Oxo-, Ethyl Ester, Hydrochloride (1:1)
3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester, hydrochloride (1:1)
Nipecotic acid, 4-oxo-, ethyl ester, hydrochloride
3-Piperidinecarboxylic acid, 4-oxo-, ethyl ester, hydrochloride
3-Ethoxycarbonyl-4-piperidinone hydrochloride
Ethyl 4-piperidone-3-carboxylate hydrochloride
3-Ethoxycarbonyl-4-piperidone hydrochloride
Ethyl 4-oxo-3-piperidinecarboxylate hydrochloride
4-Oxo-3-piperidinecarboxylic acid ethyl ester hydrochloride
3-(Ethoxycarbonyl)-4-oxopiperidinium chloride
NSC 74467
Identifiers:
SMILES:
CCOC(=O)C1CNCCC1=O.Cl
InChI:
InChI=1S/C8H13NO3.ClH/c1-2-12-8(11)6-5-9-4-3-7(6)10;/h6,9H,2-5H2,1H3;1H
Key Properties
Melting Point
168-169 °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 | 207.66 g/mol | CAS Common Chemistry |
| 207.65699999999998 g/mol | RDKit | |
| 207.066220988 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 49.86470000000003 | RDKit |
