1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxocyclohexane-1-carboxylic acid

• ChemBase ID: 813185
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: C1(CCC(=O)CC1)(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C1CCC(CC1)(NC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
• InChI: InChI=1S/C22H21NO5/c24-14-9-11-22(12-10-14,20(25)26)23-21(27)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-13H2,(H,23,27)(H,25,26)
• InChIKey: SHBYYFRMCILKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-oxocyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxocyclohexane-1-carboxylic acid
• Synonyms: N-FMOC-AMINO-4-KETOCYCLOHEXYLCARBOXYLIC ACID

Database IDs

• CAS Number: 285996-74-9

CALCULATED PROPERTIES

• Acid pKa: 3.6493874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4770608
• LogD (pH = 7.4): -4.0802022E-4
• Log P: 3.3247528
• Molar Refractivity: 101.7786 cm^3
• Polarizability: 40.70687 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%