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

• ChemBase ID: 83857
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: OC(=O)C1(CNC(=O)OCC2c3c(cccc3)c3c2cccc3)CCCCC1
• Canonical SMILES: O=C(NCC1(CCCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO4/c25-21(26)23(12-6-1-7-13-23)15-24-22(27)28-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20H,1,6-7,12-15H2,(H,24,27)(H,25,26)
• InChIKey: XCPORARHBOYMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220145-22-2
• MDL Number: MFCD09264208
• PubChem SID: 162070974
• PubChem CID: 17040193

CALCULATED PROPERTIES

• Acid pKa: 4.2801147
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4393675
• LogD (pH = 7.4): 1.7051649
• Log P: 4.682546
• Molar Refractivity: 105.8589 cm^3
• Polarizability: 42.476418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant