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

• ChemBase ID: 51849
• Molecular Formular: C17H23N3O6
• Molecular Mass: 365.38102
• Monoisotopic Mass: 365.15868547
• SMILES: c1(c(N2CC(NC(=O)OC(C)(C)C)CC2)ccc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1N1CCC(C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C17H23N3O6/c1-17(2,3)26-16(22)18-11-7-8-19(10-11)14-6-5-12(20(23)24)9-13(14)15(21)25-4/h5-6,9,11H,7-8,10H2,1-4H3,(H,18,22)
• InChIKey: DIPUKPJVMBHDPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16710273
• PubChem SID: 162056612
• PubChem CID: 49757541

CALCULATED PROPERTIES

• Acid pKa: 13.696964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6680663
• LogD (pH = 7.4): 2.668066
• Log P: 2.6680663
• Molar Refractivity: 95.226 cm^3
• Polarizability: 35.619644 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 158 °C; 157-158°C

Safety Information

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

Product Information

• Purity: >95%