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

• ChemBase ID: 96812
• Molecular Formular: C17H24FN3O4
• Molecular Mass: 353.3885632
• Monoisotopic Mass: 353.17508448
• SMILES: N1(C(=O)OC(C)(C)C)CCC(CC1)N(c1ccc(cc1F)[N+](=O)[O-])C
• Canonical SMILES: O=C(N1CCC(CC1)N(c1ccc(cc1F)[N+](=O)[O-])C)OC(C)(C)C
• InChI: InChI=1S/C17H24FN3O4/c1-17(2,3)25-16(22)20-9-7-12(8-10-20)19(4)15-6-5-13(21(23)24)11-14(15)18/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: VYHLFVMKERYCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09952120
• PubChem SID: 162083458
• PubChem CID: 26985630

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0909271
• LogD (pH = 7.4): 3.0909271
• Log P: 3.0909271
• Molar Refractivity: 93.1792 cm^3
• Polarizability: 34.52841 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant