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

• ChemBase ID: 202112
• Molecular Formular: C25H33NO6
• Molecular Mass: 443.53262
• Monoisotopic Mass: 443.23078778
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C1CC[C@@H](CNC(=O)OC(C)(C)C)CC1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)C1CC[C@H](CC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H33NO6/c1-5-6-18-13-22(27)31-21-14-19(11-12-20(18)21)30-23(28)17-9-7-16(8-10-17)15-26-24(29)32-25(2,3)4/h11-14,16-17H,5-10,15H2,1-4H3,(H,26,29)/t16-,17?
• InChIKey: GSMAEPNSZALJRE-XPIKVJKASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258022
• PubChem CID: 1763178

CALCULATED PROPERTIES

• Acid pKa: 15.127193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0061646
• LogD (pH = 7.4): 5.0061646
• Log P: 5.0061646
• Molar Refractivity: 120.298 cm^3
• Polarizability: 47.098736 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds