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Molecule
Benzyl 3-Oxopiperidine-1-Carboxylate
CAS: 61995-20-8 · C13H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61995-20-8
- Molecular Formula
- C13H15NO3
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
61995-20-8
SMILES
O=C1CCCN(C(=O)OCc2ccccc2)C1
InChI Key
ALXLNFWWLXCXSK-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3/c15-12-7-4-8-14(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
Names and Synonyms
- Benzyl 3-Oxopiperidine-1-Carboxylate Synonym
- 1-Piperidinecarboxylic acid, 3-oxo-, phenylmethyl ester Synonym
- 1-Benzyloxycarbonyl-3-piperidone Synonym
- 1-Benzyloxycarbonyl-3-piperidinone Synonym
- N-(Carbobenzyloxy)-3-piperidone Synonym
- Benzyl 3-oxopiperidine-1-carboxylate Synonym
- Phenylmethyl 3-oxo-1-piperidinecarboxylate Synonym
- 1-N-Cbz-3-piperidone Synonym
- 1-Cbz-3-piperidinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.27 g/mol | CAS Common Chemistry |
| 233.267 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CC(=O)CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO3/c15-12-7-4-8-14(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ALXLNFWWLXCXSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl 3-oxopiperidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 1.9881000000000002 | RDKit |
| 1.9881 | RDKit | |
| 1.93 | chempirical lib | |
| Molar Refractivity | 62.44100000000004 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.
