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Molecule
4-Piperidinecarboxylic Acid, Methyl Ester, Hydrochloride (1:1)
CAS: 7462-86-4 · C7H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7462-86-4
- Molecular Formula
- C7H14ClNO2
- Molecular Mass
- 179.65 g/mol
Identifiers
CAS Registry Number
7462-86-4
SMILES
COC(=O)C1CCNCC1.Cl
InChI Key
XAVNWNCTXQDFLF-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NO2.ClH/c1-10-7(9)6-2-4-8-5-3-6;/h6,8H,2-5H2,1H3;1H
Names and Synonyms
- 4-Piperidinecarboxylic Acid, Methyl Ester, Hydrochloride (1:1) Systematic Name
- 4-Piperidinecarboxylic acid, methyl ester, hydrochloride (1:1) Synonym
- 4-Piperidinecarboxylic acid, methyl ester, hydrochloride Synonym
- Methyl isonipecotate hydrochloride Synonym
- Methyl piperidine-4-carboxylate hydrochloride Synonym
- Piperidin-4-carboxylic acid methyl ester hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | Cl.O=C(OC)C1CCNCC1 | CAS Common Chemistry |
| Molecular Mass | 179.65 g/mol | CAS Common Chemistry |
| 179.647 g/mol | RDKit | |
| 179.644 g/mol | chempirical lib | |
| InChI | InChI=1S/C7H13NO2.ClH/c1-10-7(9)6-2-4-8-5-3-6;/h6,8H,2-5H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XAVNWNCTXQDFLF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 4-Piperidinecarboxylic acid, methyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 0.5807999999999998 | RDKit |
| 0.5808 | RDKit | |
| Molar Refractivity | 44.85770000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 179.071306368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 179.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14ClNO2.
