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

• ChemBase ID: 813182
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: C1(CC(CC1)O)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: OC1CCC(C1)(NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• InChI: InChI=1S/C21H21NO5/c23-13-9-10-21(11-13,19(24)25)22-20(26)27-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18,23H,9-12H2,(H,22,26)(H,24,25)
• InChIKey: FPTJRPYTKCYJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 369403-17-8

CALCULATED PROPERTIES

• Acid pKa: 3.6703658
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7724563
• LogD (pH = 7.4): -0.7172812
• Log P: 2.5998893
• Molar Refractivity: 98.1621 cm^3
• Polarizability: 39.41251 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%