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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
Names and Synonyms:
Methyl 1-Benzyl-5-Oxo-3-Pyrrolidinecarboxylate
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-, methyl ester
3-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-, methyl ester
Methyl 1-benzyl-5-oxo-3-pyrrolidinecarboxylate
Methyl 5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylate
1-Benzyl-5-oxopyrrolidine-3-carboxylate methyl ester
NSC 176916
1-Benzyl-5-oxopyrrolidine-3-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)C1CC(=O)N(Cc2ccccc2)C1
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
Key Properties
Boiling Point
150 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
64-65 °C
CAS Common Chemistry
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 | 233.27 g/mol | CAS Common Chemistry |
| 233.267 g/mol | RDKit | |
| 233.10519334 g/mol | RDKit | |
| Boiling Point | 150 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| LogP | 1.2081 | RDKit |
| Molar Refractivity | 61.982000000000035 | RDKit |
