benzyl 4-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclohexane-1-carboxylate

• ChemBase ID: 812188
• Molecular Formular: C33H37NO5
• Molecular Mass: 527.65058
• Monoisotopic Mass: 527.26717329
• SMILES: C1(CCC(CC1)OC(C)(C)C)(C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCC(CC1)OC(C)(C)C)C(=O)OCc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C33H37NO5/c1-32(2,3)39-24-17-19-33(20-18-24,30(35)37-21-23-11-5-4-6-12-23)34-31(36)38-22-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,24,29H,17-22H2,1-3H3,(H,34,36)
• InChIKey: OYJKRCAAXQGVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclohexane-1-carboxylate
• IUPAC Traditional name: benzyl 4-(tert-butoxy)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylate
• Synonyms: 4-TERT-BUTOXY-1-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-CYCLOHEXANECARBOXYLIC ACID BENZYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 13.524908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.6847053
• LogD (pH = 7.4): 6.6847053
• Log P: 6.6847053
• Molar Refractivity: 150.7452 cm^3
• Polarizability: 60.3966 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%