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Molecule
1-[(4-Chlorophenyl)Methyl]-5-Oxo-3-Pyrrolidinecarboxylic Acid
CAS: 96449-92-2 · C12H12ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96449-92-2
- Molecular Formula
- C12H12ClNO3
- Molecular Mass
- 253.69 g/mol
Identifiers
CAS Registry Number
96449-92-2
SMILES
O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChI Key
TUZRKETZXNMRCF-UHFFFAOYSA-N
InChI
InChI=1S/C12H12ClNO3/c13-10-3-1-8(2-4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
Names and Synonyms
- 1-[(4-Chlorophenyl)Methyl]-5-Oxo-3-Pyrrolidinecarboxylic Acid Systematic Name
- 3-Pyrrolidinecarboxylic acid, 1-[(4-chlorophenyl)methyl]-5-oxo- Synonym
- 1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid Synonym
- 1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.69 g/mol | CAS Common Chemistry |
| 253.685 g/mol | RDKit | |
| 253.682 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1CC(=O)N(CC2=CC=C(Cl)C=C2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12ClNO3/c13-10-3-1-8(2-4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=TUZRKETZXNMRCF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-159 °C @ Solvent: Diethyl ether, Methanol | CAS Common Chemistry |
| Name | 1-[(4-Chlorophenyl)methyl]-5-oxo-3-pyrrolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.7731 | RDKit |
| Molar Refractivity | 62.61180000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 253.050570924 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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| 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 = 253.69 g/mol. Edit any field — others recompute live.
