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

• ChemBase ID: 813180
• Molecular Formular: C26H31NO5
• Molecular Mass: 437.52804
• Monoisotopic Mass: 437.2202231
• SMILES: C1(CCC(CC1)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCC(CC1)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H31NO5/c1-25(2,3)32-17-12-14-26(15-13-17,23(28)29)27-24(30)31-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,17,22H,12-16H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: YMQRJERGWQZQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxy)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• Synonyms: 4-(1,1-DIMETHYLETHOXY)-1-[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]-CYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 369403-10-1

CALCULATED PROPERTIES

• Acid pKa: 3.902958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2114937
• LogD (pH = 7.4): 1.6022775
• Log P: 4.814338
• Molar Refractivity: 121.3635 cm^3
• Polarizability: 48.691288 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%