methyl 2-(3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-5-nitropyridine-3-carboxylate

• ChemBase ID: 51770
• Molecular Formular: C16H22N4O6
• Molecular Mass: 366.36908
• Monoisotopic Mass: 366.15393444
• SMILES: c1(c(N2CC(NC(=O)OC(C)(C)C)CC2)ncc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cnc1N1CCC(C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H22N4O6/c1-16(2,3)26-15(22)18-10-5-6-19(9-10)13-12(14(21)25-4)7-11(8-17-13)20(23)24/h7-8,10H,5-6,9H2,1-4H3,(H,18,22)
• InChIKey: CWHSHYKUHDXSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-{3-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 2-{3-[(tert-butoxycarbonyl)amino]-1-pyrrolidinyl}-5-nitronicotinate; Methyl 2-{3-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-5-nitropyridine-3-carboxylate; Methyl 2-{3-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-5-nitronicotinate 95+%

Database IDs

• MDL Number: MFCD16622812
• PubChem SID: 162056533
• PubChem CID: 49757459

CALCULATED PROPERTIES

• Acid pKa: 13.484335
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.044847
• LogD (pH = 7.4): 2.044851
• Log P: 2.0448513
• Molar Refractivity: 93.3826 cm^3
• Polarizability: 34.784668 Å^3
• Polar Surface Area: 126.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

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

Product Information

• Purity: >95%