(9H-fluoren-9-yl)methyl 4-cyanopiperidine-1-carboxylate

• ChemBase ID: 800294
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C1(CCN(CC1)C(=O)OCC1c2ccccc2c2ccccc12)C#N
• Canonical SMILES: N#CC1CCN(CC1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20N2O2/c22-13-15-9-11-23(12-10-15)21(24)25-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-12,14H2
• InChIKey: RASKRSBORLJDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9H-fluoren-9-yl)methyl 4-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 4-cyanopiperidine-1-carboxylate
• Synonyms: 4-Cyano-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester

Database IDs

• CAS Number: 391248-16-1

CALCULATED PROPERTIES

• Acid pKa: 17.404562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.353305
• LogD (pH = 7.4): 3.353305
• Log P: 3.353305
• Molar Refractivity: 96.2565 cm^3
• Polarizability: 38.142666 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%