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Molecule
Benzyl 3-Oxopyrrolidine-1-Carboxylate
CAS: 130312-02-6 · C12H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130312-02-6
- Molecular Formula
- C12H13NO3
- Molecular Mass
- 219.24 g/mol
Identifiers
CAS Registry Number
130312-02-6
SMILES
O=C1CCN(C(=O)OCc2ccccc2)C1
InChI Key
LMHWEUQNJRXMCD-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
Names and Synonyms
- Benzyl 3-Oxopyrrolidine-1-Carboxylate Common Name
- 1-Pyrrolidinecarboxylic acid, 3-oxo-, phenylmethyl ester Synonym
- 1-Benzyloxycarbonyl-3-pyrrolidinone Synonym
- N-Benzyloxycarbonyl-3-pyrrolidinone Synonym
- 3-Oxopyrrolidine-1-carboxylic acid benzyl ester Synonym
- Benzyl 3-oxopyrrolidine-1-carboxylate Synonym
- Phenylmethyl 3-oxo-1-pyrrolidinecarboxylate Synonym
- 1-Benzyloxycarbonyl-3-oxopyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CC(=O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LMHWEUQNJRXMCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzyl 3-oxopyrrolidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.598 | RDKit |
| 1.54 | chempirical lib | |
| Molar Refractivity | 57.824000000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 219.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 219.24 g/mol. Edit any field — others recompute live.
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