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Molecule
Methyl 1-Benzyl-5-Oxo-3-Pyrrolidinecarboxylate
CAS: 51535-00-3 · C13H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51535-00-3
- Molecular Formula
- C13H15NO3
- Molecular Mass
- 233.27 g/mol
Identifiers
CAS Registry Number
51535-00-3
SMILES
COC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChI Key
WTRWSSDZHQOPJI-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
Names and Synonyms
- Methyl 1-Benzyl-5-Oxo-3-Pyrrolidinecarboxylate Common Name
- 3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-, methyl ester Synonym
- 3-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-, methyl ester Synonym
- Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate Synonym
- Methyl 5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylate Synonym
- 1-Benzyl-5-oxopyrrolidine-3-carboxylate methyl ester Synonym
- NSC 176916 Synonym
- 1-Benzyl-5-oxopyrrolidine-3-carboxylic acid methyl ester 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(OC)C1CC(=O)N(CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTRWSSDZHQOPJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-65 °C | CAS Common Chemistry |
| Name | Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.61000000000001 Ų | RDKit |
| 46.61 Ų | RDKit | |
| 46.38 Ų | chempirical lib | |
| LogP | 1.2081 | RDKit |
| Molar Refractivity | 61.982000000000035 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 |
| Boiling Point | 150 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
