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

• ChemBase ID: 197389
• Molecular Formular: C21H18N2O6
• Molecular Mass: 394.37742
• Monoisotopic Mass: 394.11648631
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2c(C(=O)OC)cccc2)CCC1=O
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C21H18N2O6/c1-28-20(26)14-8-4-5-9-15(14)22-18(25)16-10-11-17(24)23(16)19-12-6-2-3-7-13(12)21(27)29-19/h2-9,16,19H,10-11H2,1H3,(H,22,25)/t16-,19?/m0/s1
• InChIKey: NMECGYLXHWTPIZ-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253299
• PubChem CID: 16398956

CALCULATED PROPERTIES

• Acid pKa: 11.837663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1040883
• LogD (pH = 7.4): 3.1040733
• Log P: 3.1040885
• Molar Refractivity: 102.6936 cm^3
• Polarizability: 38.987072 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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