3,4-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate

• ChemBase ID: 204960
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)cc2)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C24H31NO6/c1-14-15(2)21(26)30-20-12-18(10-11-19(14)20)29-22(27)17-8-6-16(7-9-17)13-25-23(28)31-24(3,4)5/h10-12,16-17H,6-9,13H2,1-5H3,(H,25,28)/t16-,17-
• InChIKey: IYYDQBFLZMIPAK-QAQDUYKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl (1r,4r)-4-({[(tert-butoxy)carbonyl]amino}methyl)cyclohexane-1-carboxylate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl (1r,4r)-4-{[(tert-butoxycarbonyl)amino]methyl}cyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164260870
• PubChem CID: 1771471

CALCULATED PROPERTIES

• Acid pKa: 15.126427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5125775
• LogD (pH = 7.4): 4.5125775
• Log P: 4.5125775
• Molar Refractivity: 115.4531 cm^3
• Polarizability: 45.262108 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds