(2S)-N-(butan-2-yl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 196144
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: C1(N2[C@H](C(=O)NC(CC)C)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: CCC(NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1ccc(c2OC)OC)C
• InChI: InChI=1S/C19H24N2O6/c1-5-10(2)20-17(23)12-7-9-14(22)21(12)18-11-6-8-13(25-3)16(26-4)15(11)19(24)27-18/h6,8,10,12,18H,5,7,9H2,1-4H3,(H,20,23)/t10?,12-,18?/m0/s1
• InChIKey: UUKYRFOYQKBACY-WESRAFIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(butan-2-yl)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxo-N-(sec-butyl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252054
• PubChem CID: 16398725

CALCULATED PROPERTIES

• Acid pKa: 14.4770155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4136058
• LogD (pH = 7.4): 1.4136058
• Log P: 1.4136058
• Molar Refractivity: 95.7277 cm^3
• Polarizability: 37.408245 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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