tert-butyl 4-[(2-fluoro-4-nitrophenyl)amino]piperidine-1-carboxylate

• ChemBase ID: 96815
• Molecular Formular: C16H22FN3O4
• Molecular Mass: 339.3619832
• Monoisotopic Mass: 339.15943442
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)Nc1ccc(cc1F)[N+](=O)[O-]
• Canonical SMILES: O=C(N1CCC(CC1)Nc1ccc(cc1F)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C16H22FN3O4/c1-16(2,3)24-15(21)19-8-6-11(7-9-19)18-14-5-4-12(20(22)23)10-13(14)17/h4-5,10-11,18H,6-9H2,1-3H3
• InChIKey: BCJBWJAUOWWQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2-fluoro-4-nitrophenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2-fluoro-4-nitrophenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[(2-fluoro-4-nitrophenyl)amino]piperidine-1-carboxylate; 4-[(2-Fluoro-4-nitrophenyl)amino]piperidine, N1-BOC protected

Database IDs

• MDL Number: MFCD09952122
• PubChem SID: 162083461
• PubChem CID: 26985635

CALCULATED PROPERTIES

• Acid pKa: 12.480634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4556613
• LogD (pH = 7.4): 2.4556613
• Log P: 2.4556613
• Molar Refractivity: 88.9444 cm^3
• Polarizability: 32.7046 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant