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Molecule
Ethyl 3-Oxo-1-(Phenylmethyl)-4-Piperidinecarboxylate
CAS: 39514-19-7 · C15H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39514-19-7
- Molecular Formula
- C15H19NO3
- Molecular Mass
- 261.32 g/mol
Identifiers
CAS Registry Number
39514-19-7
SMILES
CCOC(=O)C1CCN(Cc2ccccc2)CC1=O
InChI Key
JYFGIESQUYQLGM-UHFFFAOYSA-N
InChI
InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3
Names and Synonyms
- Ethyl 3-Oxo-1-(Phenylmethyl)-4-Piperidinecarboxylate Synonym
- 4-Piperidinecarboxylic acid, 3-oxo-1-(phenylmethyl)-, ethyl ester Synonym
- Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate Synonym
- Ethyl N-benzyl-3-ketopiperidine-4-carboxylate Synonym
- Ethyl 1-benzyl-3-oxo-4-piperidinecarboxylate Synonym
- Ethyl N-benzyl-3-oxopiperidine-4-carboxylate Synonym
- 1-Benzyl-3-oxopiperidine-4-carboxylic acid ethyl ester Synonym
- 1-Benzyl-4-ethoxycarbonylpiperidin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.32 g/mol | CAS Common Chemistry |
| 261.32099999999997 g/mol | RDKit | |
| 261.321 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1C(=O)CN(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H19NO3/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JYFGIESQUYQLGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| 46.38 Ų | chempirical lib | |
| LogP | 1.6407 | RDKit |
| Molar Refractivity | 71.46600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 261.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
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MW = 261.32 g/mol. Edit any field — others recompute live.
