(1R,3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 113046
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C1(c2c(c3c1cccc3)cccc2)COC(=O)N[C@H]1C[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N[C@@H]1CCC[C@H](C1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H23NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,14-15,20H,5-7,12-13H2,(H,23,26)(H,24,25)/t14-,15-/m1/s1
• InChIKey: JSVAQZVOHKGTJY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 194471-84-6
• MDL Number: MFCD02258441
• PubChem SID: 162098291
• PubChem CID: 51072051

CALCULATED PROPERTIES

• Acid pKa: 4.1439195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6486874
• LogD (pH = 7.4): 0.94976556
• Log P: 4.0205846
• Molar Refractivity: 101.2527 cm^3
• Polarizability: 40.633385 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >95%