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

• ChemBase ID: 198172
• Molecular Formular: C20H16N2O6
• Molecular Mass: 380.35084
• Monoisotopic Mass: 380.10083624
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc3c(OCO3)cc2)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H16N2O6/c23-17-8-6-14(18(24)21-11-5-7-15-16(9-11)27-10-26-15)22(17)19-12-3-1-2-4-13(12)20(25)28-19/h1-5,7,9,14,19H,6,8,10H2,(H,21,24)/t14-,19?/m0/s1
• InChIKey: CBLWRCYSLTYXQV-KTQQKIMGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254082
• PubChem CID: 16399116

CALCULATED PROPERTIES

• Acid pKa: 13.348439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.073845
• LogD (pH = 7.4): 2.0738444
• Log P: 2.073845
• Molar Refractivity: 96.4352 cm^3
• Polarizability: 37.046734 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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