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

• ChemBase ID: 79817
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: N(C1(C(=O)O)CCCCCC1)C(=O)OCC1c2c(cccc2)c2c1cccc2
• Canonical SMILES: O=C(NC1(CCCCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H25NO4/c25-21(26)23(13-7-1-2-8-14-23)24-22(27)28-15-20-18-11-5-3-9-16(18)17-10-4-6-12-19(17)20/h3-6,9-12,20H,1-2,7-8,13-15H2,(H,24,27)(H,25,26)
• InChIKey: KTXGWSABCZHTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03426229
• PubChem SID: 162044580
• PubChem CID: 1512629

CALCULATED PROPERTIES

• Acid pKa: 3.8652587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3093417
• LogD (pH = 7.4): 1.7173458
• Log P: 4.9485393
• Molar Refractivity: 105.7382 cm^3
• Polarizability: 42.476418 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant