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

• ChemBase ID: 197525
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O5/c1-28-15-8-6-14(7-9-15)12-13-23-20(26)18-10-11-19(25)24(18)21-16-4-2-3-5-17(16)22(27)29-21/h2-9,18,21H,10-13H2,1H3,(H,23,26)/t18-,21?/m0/s1
• InChIKey: VWXAZJRPMZBYFZ-YMXDCFFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253435
• PubChem CID: 16398986

CALCULATED PROPERTIES

• Acid pKa: 14.800115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.288506
• LogD (pH = 7.4): 2.288506
• Log P: 2.288506
• Molar Refractivity: 104.9407 cm^3
• Polarizability: 40.729633 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Rare Derivatives of Natural Compounds