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

• ChemBase ID: 812189
• Molecular Formular: C29H29NO5
• Molecular Mass: 471.54426
• Monoisotopic Mass: 471.20457303
• SMILES: C1(CCC(CC1)O)(C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: OC1CCC(CC1)(NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H29NO5/c31-21-14-16-29(17-15-21,27(32)34-18-20-8-2-1-3-9-20)30-28(33)35-19-26-24-12-6-4-10-22(24)23-11-5-7-13-25(23)26/h1-13,21,26,31H,14-19H2,(H,30,33)
• InChIKey: CJCMVGULKDSFPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.406721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9876194
• LogD (pH = 7.4): 4.987619
• Log P: 4.9876194
• Molar Refractivity: 132.1884 cm^3
• Polarizability: 52.9461 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Purity: 98%