(9H-fluoren-9-yl)methyl 3-cyanopiperidine-1-carboxylate

• ChemBase ID: 800293
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C1CCN(CC1C#N)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: N#CC1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20N2O2/c22-12-15-6-5-11-23(13-15)21(24)25-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20H,5-6,11,13-14H2
• InChIKey: HWYCMBISZMDDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9H-fluoren-9-yl)methyl 3-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-cyanopiperidine-1-carboxylate
• Synonyms: 3-Cyano-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester

Database IDs

• CAS Number: 886362-86-3

CALCULATED PROPERTIES

• Acid pKa: 17.404562
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5092125
• LogD (pH = 7.4): 3.5092125
• Log P: 3.5092125
• Molar Refractivity: 96.1025 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: 97%