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Molecule
5-Oxo-1-(Phenylmethyl)-3-Pyrrolidinecarboxylic Acid
CAS: 5733-86-8 · C12H13NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5733-86-8
- Molecular Formula
- C12H13NO3
- Molecular Mass
- 219.24 g/mol
Identifiers
CAS Registry Number
5733-86-8
SMILES
O=C(O)C1CC(=O)N(Cc2ccccc2)C1
InChI Key
VYKQDWPBYULGPF-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Oxo-1-(Phenylmethyl)-3-Pyrrolidinecarboxylic Acid Systematic Name
- 3-Pyrrolidinecarboxylic acid, 5-oxo-1-(phenylmethyl)- Synonym
- 3-Pyrrolidinecarboxylic acid, 1-benzyl-5-oxo- Synonym
- 5-Oxo-1-(phenylmethyl)-3-pyrrolidinecarboxylic acid Synonym
- 1-Benzyl-4-carboxy-2-pyrrolidone Synonym
- 1-Benzyl-5-oxo-3-pyrrolidinecarboxylic acid Synonym
- Web 2124 Synonym
- 1-Benzyl-2-oxopyrrolidine-4-carboxylic acid Synonym
- NSC 165809 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.24 g/mol | CAS Common Chemistry |
| 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 |
| 57.38 Ų | chempirical lib | |
| LogP | 1.1197000000000001 | RDKit |
| 1.1197 | RDKit | |
| Molar Refractivity | 57.60180000000003 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...
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200 ppm
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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.
Related
Related molecules
Other compounds with formula C12H13NO3.
