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3-Piperidinecarboxylic Acid, 4-Oxo-, Methyl Ester, Hydrochloride (1:1)
CAS: 71486-53-8 | C7H12ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71486-53-8
Molecular Formula:
C7H12ClNO3
Molecular Mass:
193.63 g/mol
Names and Synonyms:
3-Piperidinecarboxylic Acid, 4-Oxo-, Methyl Ester, Hydrochloride (1:1)
3-Piperidinecarboxylic acid, 4-oxo-, methyl ester, hydrochloride (1:1)
3-Piperidinecarboxylic acid, 4-oxo-, methyl ester, hydrochloride
3-(Methoxycarbonyl)-4-piperidone hydrochloride
Methyl 4-oxo-3-piperidinecarboxylate hydrochloride
3-Methoxycarbonyl-4-oxopiperidinium chloride
Identifiers:
SMILES:
COC(=O)C1CNCCC1=O.Cl
InChI:
InChI=1S/C7H11NO3.ClH/c1-11-7(10)5-4-8-3-2-6(5)9;/h5,8H,2-4H2,1H3;1H
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 | 193.63 g/mol | CAS Common Chemistry |
| 193.050570924 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 45.24770000000002 | RDKit |
