(2R,3R)-2-(2-chlorophenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 19323
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: [C@@H]1([C@@H](N(C(=O)C1)CC)c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: CCN1C(=O)C[C@H]([C@@H]1c1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C13H14ClNO3/c1-2-15-11(16)7-9(13(17)18)12(15)8-5-3-4-6-10(8)14/h3-6,9,12H,2,7H2,1H3,(H,17,18)/t9-,12+/m1/s1
• InChIKey: YRCZONGBUJPEGY-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2-chlorophenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (2R,3R)-2-(2-chlorophenyl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: (2R,3R)-2-(2-Chloro-phenyl)-1-ethyl-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08687456
• PubChem SID: 160982630
• PubChem CID: 18525444

CALCULATED PROPERTIES

• Acid pKa: 4.080551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3354943
• LogD (pH = 7.4): -1.343252
• Log P: 1.7678115
• Molar Refractivity: 67.0767 cm^3
• Polarizability: 26.13998 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false