tert-butyl 4-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate

• ChemBase ID: 54735
• Molecular Formular: C18H25N3O6
• Molecular Mass: 379.4076
• Monoisotopic Mass: 379.17433554
• SMILES: [N+](=O)(c1c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc(C(=O)OC)cc1)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C18H25N3O6/c1-18(2,3)27-17(23)20-9-7-13(8-10-20)19-14-11-12(16(22)26-4)5-6-15(14)21(24)25/h5-6,11,13,19H,7-10H2,1-4H3
• InChIKey: SRAQDWGSKGRXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate; Methyl 3-{[1-(tert-butoxycarbonyl)piperidin-4-yl]amino}-4-nitrobenzoate; 4-{[5-(Methoxycarbonyl)-2-nitrophenyl]amino}piperidine, N1-BOC protected 95+%; tert-butyl 4-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}piperidine-1-carboxylate; tert-Butyl 4-{[5-(methoxycarbonyl)-2-nitrophenyl] amino}piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD18803536
• PubChem SID: 162059498
• PubChem CID: 53396433

CALCULATED PROPERTIES

• Acid pKa: 13.619311
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9664364
• LogD (pH = 7.4): 2.9664361
• Log P: 2.9664364
• Molar Refractivity: 100.7533 cm^3
• Polarizability: 37.448498 Å^3
• Polar Surface Area: 113.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124 °C; 122-124°C

Safety Information

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

Product Information

• Purity: >95%