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

• ChemBase ID: 207146
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: o1c2cc(OC(=O)[C@H]3CC[C@H](CNC(=O)OC(C)(C)C)CC3)ccc2ccc1=O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C22H27NO6/c1-22(2,3)29-21(26)23-13-14-4-6-16(7-5-14)20(25)27-17-10-8-15-9-11-19(24)28-18(15)12-17/h8-12,14,16H,4-7,13H2,1-3H3,(H,23,26)/t14-,16-
• InChIKey: ZFXKQDXNMAHVQI-KOMQPUFPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263056
• PubChem CID: 4435278

CALCULATED PROPERTIES

• Acid pKa: 15.133399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8176327
• LogD (pH = 7.4): 3.8176327
• Log P: 3.8176327
• Molar Refractivity: 106.814 cm^3
• Polarizability: 41.59249 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