tert-butyl N-[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]carbamate

• ChemBase ID: 288743
• Molecular Formular: C16H22FN3O4
• Molecular Mass: 339.3619832
• Monoisotopic Mass: 339.15943442
• SMILES: O=C(OC(C)(C)C)NC1CCN(c2c([N+](=O)[O-])cccc2F)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(CC1)c1c(F)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C16H22FN3O4/c1-16(2,3)24-15(21)18-11-7-9-19(10-8-11)14-12(17)5-4-6-13(14)20(22)23/h4-6,11H,7-10H2,1-3H3,(H,18,21)
• InChIKey: BXPVZZMXBMNDKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(2-fluoro-6-nitrophenyl)piperidin-4-yl]carbamate
• Synonyms: tert-Butyl (1-(2-fluoro-6-nitrophenyl)piperidin-4-yl)carbamate

Database IDs

• CAS Number: 1233951-67-1
• PubChem SID: 180674274
• PubChem CID: 53255687

CALCULATED PROPERTIES

• Acid pKa: 13.834526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.867251
• LogD (pH = 7.4): 2.867251
• Log P: 2.867251
• Molar Refractivity: 87.2783 cm^3
• Polarizability: 32.706757 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%