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

• ChemBase ID: 201226
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H31NO6/c1-5-16-12-21(26)30-20-13-18(10-11-19(16)20)29-22(27)17-8-6-15(7-9-17)14-25-23(28)31-24(2,3)4/h10-13,15,17H,5-9,14H2,1-4H3,(H,25,28)/t15-,17?
• InChIKey: ZYGKAYLZIYAUON-POXFLZKWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257136
• PubChem CID: 1759350

CALCULATED PROPERTIES

• Acid pKa: 15.12728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.561596
• LogD (pH = 7.4): 4.561596
• Log P: 4.561596
• Molar Refractivity: 115.697 cm^3
• Polarizability: 45.262226 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds