1-[(tert-butoxy)carbonyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-3-carboxylic acid

• ChemBase ID: 813170
• Molecular Formular: C26H30N2O6
• Molecular Mass: 466.5262
• Monoisotopic Mass: 466.21038669
• SMILES: C1CCN(CC1(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H30N2O6/c1-25(2,3)34-24(32)28-14-8-13-26(16-28,22(29)30)27-23(31)33-15-21-19-11-6-4-9-17(19)18-10-5-7-12-20(18)21/h4-7,9-12,21H,8,13-16H2,1-3H3,(H,27,31)(H,29,30)
• InChIKey: VXJHDZRKJBBFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidine-3-carboxylic acid
• Synonyms: 3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PIPERIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER

Database IDs

• CAS Number: 368866-21-1

CALCULATED PROPERTIES

• Acid pKa: 3.7517366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.340234
• LogD (pH = 7.4): 0.8051702
• Log P: 4.089054
• Molar Refractivity: 125.0537 cm^3
• Polarizability: 49.90869 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%