(9H-fluoren-9-yl)methyl 2-cyanopiperidine-1-carboxylate

• ChemBase ID: 800316
• Molecular Formular: C21H20N2O2
• Molecular Mass: 332.3957
• Monoisotopic Mass: 332.15247789
• SMILES: C1CCN(C(C1)C#N)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: N#CC1CCCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20N2O2/c22-13-15-7-5-6-12-23(15)21(24)25-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,15,20H,5-7,12,14H2
• InChIKey: YAXKYRCLGPDXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9H-fluoren-9-yl)methyl 2-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 2-cyanopiperidine-1-carboxylate
• Synonyms: 2-Cyano-piperidine-1-carboxylic acid 9H-fluoren-9-ylmethyl ester

Database IDs

• CAS Number: 672310-10-0

CALCULATED PROPERTIES

• Acid pKa: 17.404558
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8205001
• LogD (pH = 7.4): 3.8205001
• Log P: 3.8205001
• Molar Refractivity: 95.8465 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%