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Molecule
1-Benzoyl-4-Piperidinecarboxylic Acid
CAS: 5274-99-7 · C13H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5274-99-7
- Molecular Formula
- C13H15NO3
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
5274-99-7
SMILES
O=C(O)C1CCN(C(=O)c2ccccc2)CC1
InChI Key
ZTGMNCCDDKBPML-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3/c15-12(10-4-2-1-3-5-10)14-8-6-11(7-9-14)13(16)17/h1-5,11H,6-9H2,(H,16,17)
Names and Synonyms
- 1-Benzoyl-4-Piperidinecarboxylic Acid Synonym
- 4-Piperidinecarboxylic acid, 1-benzoyl- Synonym
- Isonipecotic acid, 1-benzoyl- Synonym
- 1-Benzoyl-4-piperidinecarboxylic acid Synonym
- N-Benzoylisonipecotic acid Synonym
- NSC 15149 Synonym
- N-Benzoyl-4-piperidinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.26700000000002 g/mol | RDKit | |
| 233.267 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCN(C(=O)C=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO3/c15-12(10-4-2-1-3-5-10)14-8-6-11(7-9-14)13(16)17/h1-5,11H,6-9H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTGMNCCDDKBPML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132-135 °C | CAS Common Chemistry |
| Name | 1-Benzoyl-4-piperidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 1.6234000000000002 | RDKit |
| 1.6234 | RDKit | |
| Molar Refractivity | 62.70530000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 233.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 233.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H15NO3.
