(1S,2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid

• ChemBase ID: 38446
• Molecular Formular: C22H21NO4
• Molecular Mass: 363.40644
• Monoisotopic Mass: 363.14705816
• SMILES: C1CC=C[C@H]([C@H]1C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H]1C=CCC[C@@H]1C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H21NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-4,6-10,12,18-20H,5,11,13H2,(H,23,26)(H,24,25)/t18-,20+/m0/s1
• InChIKey: OTYJADWWVDSUOQ-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
• IUPAC Traditional name: (1S,2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
• Synonyms: (1S,2R)-Fmoc-2-aminocyclohex-3-ene-carboxylic acid

Database IDs

• MDL Number: MFCD09750525
• PubChem SID: 161001753
• PubChem CID: 10498932

CALCULATED PROPERTIES

• Acid pKa: 4.2257714
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.676152
• LogD (pH = 7.4): 0.9547214
• Log P: 3.9704778
• Molar Refractivity: 102.0613 cm^3
• Polarizability: 40.393456 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false