ethyl 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate

• ChemBase ID: 41703
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: C1(CCN(CC1)c1ccc(c(c1)C(=O)N)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1ccc(c(c1)C(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C15H19N3O5/c1-2-23-15(20)10-5-7-17(8-6-10)11-3-4-13(18(21)22)12(9-11)14(16)19/h3-4,9-10H,2,5-8H2,1H3,(H2,16,19)
• InChIKey: JDNLLSPTEVFQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-carbamoyl-4-nitrophenyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-[3-(aminocarbonyl)-4-nitrophenyl]-4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD03425790
• PubChem SID: 162046466
• PubChem CID: 2764075

CALCULATED PROPERTIES

• Acid pKa: 12.287424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4477239
• LogD (pH = 7.4): 1.4477319
• Log P: 1.4477268
• Molar Refractivity: 84.7893 cm^3
• Polarizability: 31.050444 Å^3
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 150 °C; 147-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%