benzyl N-(3-fluoropiperidin-4-yl)carbamate

• ChemBase ID: 802891
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: N(C(=O)OCc1ccccc1)C1CCNCC1F
• Canonical SMILES: O=C(NC1CCNCC1F)OCc1ccccc1
• InChI: InChI=1S/C13H17FN2O2/c14-11-8-15-7-6-12(11)16-13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17)
• InChIKey: DWPWWTIOOLQURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-fluoropiperidin-4-yl)carbamate
• IUPAC Traditional name: benzyl N-(3-fluoropiperidin-4-yl)carbamate
• Synonyms: BENZYL 3-FLUOROPIPERIDIN-4-YLCARBAMATE

Database IDs

• CAS Number: 934536-12-6

CALCULATED PROPERTIES

• Acid pKa: 13.33315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3915653
• LogD (pH = 7.4): 0.29478496
• Log P: 1.3817073
• Molar Refractivity: 65.1602 cm^3
• Polarizability: 25.629725 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%