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Benzyl 3-Oxopyrrolidine-1-Carboxylate
CAS: 130312-02-6 | C12H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
130312-02-6
Molecular Formula:
C12H13NO3
Molecular Mass:
219.24 g/mol
Names and Synonyms:
Benzyl 3-Oxopyrrolidine-1-Carboxylate
1-Pyrrolidinecarboxylic acid, 3-oxo-, phenylmethyl ester
1-Benzyloxycarbonyl-3-pyrrolidinone
N-Benzyloxycarbonyl-3-pyrrolidinone
3-Oxopyrrolidine-1-carboxylic acid benzyl ester
Benzyl 3-oxopyrrolidine-1-carboxylate
Phenylmethyl 3-oxo-1-pyrrolidinecarboxylate
1-Benzyloxycarbonyl-3-oxopyrrolidine
Identifiers:
SMILES:
O=C1CCN(C(=O)OCc2ccccc2)C1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 219.23999999999998 g/mol | RDKit | |
| 219.089543276 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 |
| LogP | 1.598 | RDKit |
| Molar Refractivity | 57.824000000000034 | RDKit |
