tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate

• ChemBase ID: 53466
• Molecular Formular: C17H24FN3O4
• Molecular Mass: 353.3885632
• Monoisotopic Mass: 353.17508448
• SMILES: c1([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc(c(c1)F)C
• Canonical SMILES: O=C(N1CCC(CC1)Nc1cc(C)c(cc1[N+](=O)[O-])F)OC(C)(C)C
• InChI: InChI=1S/C17H24FN3O4/c1-11-9-14(15(21(23)24)10-13(11)18)19-12-5-7-20(8-6-12)16(22)25-17(2,3)4/h9-10,12,19H,5-8H2,1-4H3
• InChIKey: AYCCCHHJWYDDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)-amino]piperidine-1-carboxylate; tert-butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate; tert-Butyl 4-[(4-fluoro-5-methyl-2-nitrophenyl)amino]piperidine-1-carboxylate; 4-[(4-Fluoro-5-methyl-2-nitrophenyl)amino]piperidine, N1-BOC protected 95+%

Database IDs

• MDL Number: MFCD17167312
• PubChem SID: 162058229
• PubChem CID: 51072029

CALCULATED PROPERTIES

• Acid pKa: 13.155948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6190827
• LogD (pH = 7.4): 3.6190827
• Log P: 3.6190827
• Molar Refractivity: 93.9856 cm^3
• Polarizability: 34.45964 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 148 °C; 145-148°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%