methyl 2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-5-nitrobenzoate

• ChemBase ID: 51268
• Molecular Formular: C18H25N3O6
• Molecular Mass: 379.4076
• Monoisotopic Mass: 379.17433554
• SMILES: c1(c(N2CC(NC(=O)OC(C)(C)C)CCC2)ccc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCCC(C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C18H25N3O6/c1-18(2,3)27-17(23)19-12-6-5-9-20(11-12)15-8-7-13(21(24)25)10-14(15)16(22)26-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,19,23)
• InChIKey: CQZGZCAGOSAFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[(tert-butoxy)carbonyl]amino}piperidin-1-yl)-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-5-nitrobenzoate
• Synonyms: methyl 2-{3-[(tert-butoxycarbonyl)amino]piperidino}-5-nitrobenzenecarboxylate; Methyl 2-{3-[(tert-butoxycarbonyl)amino]-piperidino}-5-nitrobenzenecarboxylate; 3-Amino-1-[2-(methoxycarbonyl)-4-nitrophenyl]piperidine, 3-BOC protected; Methyl 2-{3-[(tert-butoxycarbonyl)amino]piperidin-1-yl}-5-nitrobenzoate 95+%

Database IDs

• CAS Number: 1221791-90-7
• MDL Number: MFCD16140307
• PubChem SID: 162056031
• PubChem CID: 49757528

CALCULATED PROPERTIES

• Acid pKa: 13.795657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1854289
• LogD (pH = 7.4): 3.1854289
• Log P: 3.1854289
• Molar Refractivity: 99.8706 cm^3
• Polarizability: 37.445908 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 108 °C; 107-108°C

Safety Information

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

Product Information

• Purity: >95%