(2S)-N-(4-methoxyphenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 198273
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C20H18N2O5/c1-26-13-8-6-12(7-9-13)21-18(24)16-10-11-17(23)22(16)19-14-4-2-3-5-15(14)20(25)27-19/h2-9,16,19H,10-11H2,1H3,(H,21,24)/t16-,19?/m0/s1
• InChIKey: ZSGTYCIHRTVJIN-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-methoxyphenyl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(4-methoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164254183
• PubChem CID: 16399145

CALCULATED PROPERTIES

• Acid pKa: 13.794275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2929401
• LogD (pH = 7.4): 2.2929401
• Log P: 2.2929401
• Molar Refractivity: 97.1315 cm^3
• Polarizability: 37.049618 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds