(9H-fluoren-9-yl)methyl N-(piperidin-3-yl)carbamate hydrochloride

• ChemBase ID: 800979
• Molecular Formular: C20H23ClN2O2
• Molecular Mass: 358.86182
• Monoisotopic Mass: 358.14480567
• SMILES: Cl.N(C(=O)OCC1c2ccccc2c2ccccc12)C1CCCNC1
• Canonical SMILES: O=C(NC1CCCNC1)OCC1c2ccccc2c2c1cccc2.Cl
• InChI: InChI=1S/C20H22N2O2.ClH/c23-20(22-14-6-5-11-21-12-14)24-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19;/h1-4,7-10,14,19,21H,5-6,11-13H2,(H,22,23);1H
• InChIKey: NSNXXBDVQCSPJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9H-fluoren-9-yl)methyl N-(piperidin-3-yl)carbamate hydrochloride
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl N-(piperidin-3-yl)carbamate hydrochloride
• Synonyms: Piperidin-3-yl-carbamic acid 9H-fluoren-9-ylmethyl ester hydrochloride

Database IDs

• CAS Number: 221352-86-9

CALCULATED PROPERTIES

• Acid pKa: 14.861697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.075510114
• LogD (pH = 7.4): 1.0070962
• Log P: 3.0997307
• Molar Refractivity: 93.9342 cm^3
• Polarizability: 38.005672 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%