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5-Oxo-1-(Phenylmethyl)-3-Pyrrolidinecarboxylic Acid
CAS: 5733-86-8 | C12H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5733-86-8
Molecular Formula:
C12H13NO3
Molecular Mass:
219.24 g/mol
Names and Synonyms:
5-Oxo-1-(Phenylmethyl)-3-Pyrrolidinecarboxylic Acid
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)-
3-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo-
5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid
1-Benzyl-4-carboxy-2-pyrrolidone
1-Benzyl-5-oxo-3-pyrrolidinecarboxylic acid
Web 2124
1-Benzyl-2-oxopyrrolidine-4-carboxylic acid
NSC 165809
Identifiers:
SMILES:
O=C(O)C1CC(=O)N(Cc2ccccc2)C1
InChI:
InChI=1S/C12H13NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
Key Properties
Melting Point
143-144 °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 | 219.24 g/mol | CAS Common Chemistry |
| 219.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC(=O)N(CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=VYKQDWPBYULGPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 1.1197000000000001 | RDKit |
| Molar Refractivity | 57.60180000000003 | RDKit |
