tert-butyl 4-(6-amino-5-nitropyridin-2-yl)piperidine-1-carboxylate

• ChemBase ID: 801899
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1nc(c(cc1)[N+](=O)[O-])N
• Canonical SMILES: O=C(N1CCC(CC1)c1ccc(c(n1)N)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C15H22N4O4/c1-15(2,3)23-14(20)18-8-6-10(7-9-18)11-4-5-12(19(21)22)13(16)17-11/h4-5,10H,6-9H2,1-3H3,(H2,16,17)
• InChIKey: YTIONPFTQVMKMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-amino-5-nitropyridin-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-amino-5-nitropyridin-2-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(6-AMINO-5-NITROPYRIDIN-2-YL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 15.98492
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6291835
• LogD (pH = 7.4): 2.6292298
• Log P: 2.6292303
• Molar Refractivity: 85.2537 cm^3
• Polarizability: 32.103073 Å^3
• Polar Surface Area: 111.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%