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

• ChemBase ID: 204677
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)CC1)C
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H29NO6/c1-14-11-20(25)29-19-12-17(9-10-18(14)19)28-21(26)16-7-5-15(6-8-16)13-24-22(27)30-23(2,3)4/h9-12,15-16H,5-8,13H2,1-4H3,(H,24,27)/t15-,16-
• InChIKey: NFSFOOAQIYWIKL-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260587
• PubChem CID: 1769379

CALCULATED PROPERTIES

• Acid pKa: 15.128299
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1170273
• LogD (pH = 7.4): 4.1170273
• Log P: 4.1170273
• Molar Refractivity: 111.096 cm^3
• Polarizability: 43.42661 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