1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclooctane-1-carboxylic acid

• ChemBase ID: 79834
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: N(C1(C(=O)O)CCCCCCC1)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(NC1(CCCCCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H27NO4/c26-22(27)24(14-8-2-1-3-9-15-24)25-23(28)29-16-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,21H,1-3,8-9,14-16H2,(H,25,28)(H,26,27)
• InChIKey: ZOPBLCNRXHNKHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclooctane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclooctane-1-carboxylic acid
• Synonyms: 1-Aminocyclooctanecarboxylic acid, N-FMOC protected

Database IDs

• MDL Number: MFCD03426230
• PubChem SID: 162044597
• PubChem CID: 1512632

CALCULATED PROPERTIES

• Acid pKa: 3.9097035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7967641
• LogD (pH = 7.4): 2.184557
• Log P: 5.393108
• Molar Refractivity: 110.3392 cm^3
• Polarizability: 44.319756 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant