tert-butyl (2S)-2-[(6-{[3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-oxohexyl)carbamoyl]pyrrolidine-1-carboxylate

• ChemBase ID: 215216
• Molecular Formular: C31H35FN2O7
• Molecular Mass: 566.6172032
• Monoisotopic Mass: 566.24282969
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)CCCCCNC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Oc1ccc2c(c1)occ(c2=O)c1ccc(cc1)F)CCCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H35FN2O7/c1-31(2,3)41-30(38)34-17-7-8-25(34)29(37)33-16-6-4-5-9-27(35)40-22-14-15-23-26(18-22)39-19-24(28(23)36)20-10-12-21(32)13-11-20/h10-15,18-19,25H,4-9,16-17H2,1-3H3,(H,33,37)/t25-/m0/s1
• InChIKey: ILWCPQJGXMFSJJ-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-[(6-{[3-(4-fluorophenyl)-4-oxo-4H-chromen-7-yl]oxy}-6-oxohexyl)carbamoyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-[(6-{[3-(4-fluorophenyl)-4-oxochromen-7-yl]oxy}-6-oxohexyl)carbamoyl]pyrrolidine-1-carboxylate

Database IDs

• PubChem SID: 164271126
• PubChem CID: 16405838

CALCULATED PROPERTIES

• Molar Refractivity: 148.9646 cm^3
• Polarizability: 57.586452 Å^3
• Polar Surface Area: 111.24 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• Acid pKa: 15.044987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.8064566
• LogD (pH = 7.4): 4.8064566
• Log P: 4.8064566

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds