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

• ChemBase ID: 813183
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: C1(CC(CC1)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCC(C1)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H29NO5/c1-24(2,3)31-16-12-13-25(14-16,22(27)28)26-23(29)30-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,26,29)(H,27,28)
• InChIKey: OXQXXGXVTBGKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)-1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxy)-1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclopentane-1-carboxylic acid
• Synonyms: 3-(1,1-DIMETHYLETHOXY)-1-[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]-CYCLOPENTANECARBOXYLIC ACID

Database IDs

• CAS Number: 369403-19-0

CALCULATED PROPERTIES

• Acid pKa: 3.861871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6545098
• LogD (pH = 7.4): 1.064103
• Log P: 4.2969756
• Molar Refractivity: 116.7189 cm^3
• Polarizability: 46.849155 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%