(2S)-N-(3-chlorophenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 198314
• Molecular Formular: C19H15ClN2O4
• Molecular Mass: 370.7864
• Monoisotopic Mass: 370.07203465
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc(Cl)ccc2)CCC1=O
• Canonical SMILES: Clc1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C19H15ClN2O4/c20-11-4-3-5-12(10-11)21-17(24)15-8-9-16(23)22(15)18-13-6-1-2-7-14(13)19(25)26-18/h1-7,10,15,18H,8-9H2,(H,21,24)/t15-,18?/m0/s1
• InChIKey: DHAMRBMYBWDZAM-BUSXIPJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-chlorophenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(3-chlorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164254224
• PubChem CID: 16399155

CALCULATED PROPERTIES

• Acid pKa: 13.0531025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.054656
• LogD (pH = 7.4): 3.0546553
• Log P: 3.054656
• Molar Refractivity: 95.4731 cm^3
• Polarizability: 36.420845 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds