butyl 4-[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate

• ChemBase ID: 197515
• Molecular Formular: C24H24N2O6
• Molecular Mass: 436.45716
• Monoisotopic Mass: 436.1634365
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2ccc(C(=O)OCCCC)cc2)CCC1=O
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C24H24N2O6/c1-2-3-14-31-23(29)15-8-10-16(11-9-15)25-21(28)19-12-13-20(27)26(19)22-17-6-4-5-7-18(17)24(30)32-22/h4-11,19,22H,2-3,12-14H2,1H3,(H,25,28)/t19-,22?/m0/s1
• InChIKey: VGNRKZZXXVZAAD-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate
• IUPAC Traditional name: butyl 4-[(2S)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-amido]benzoate

Database IDs

• PubChem SID: 164253425
• PubChem CID: 16398983

CALCULATED PROPERTIES

• Acid pKa: 12.670443
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7779875
• LogD (pH = 7.4): 3.7779853
• Log P: 3.7779875
• Molar Refractivity: 116.5672 cm^3
• Polarizability: 44.48184 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds