ethyl 4-(4-carbamoylpiperidin-1-yl)-3-nitrobenzoate

• ChemBase ID: 22147
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C15H19N3O5/c1-2-23-15(20)11-3-4-12(13(9-11)18(21)22)17-7-5-10(6-8-17)14(16)19/h3-4,9-10H,2,5-8H2,1H3,(H2,16,19)
• InChIKey: ADEPOMVYKKOHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-carbamoylpiperidin-1-yl)-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-(4-carbamoylpiperidin-1-yl)-3-nitrobenzoate
• Synonyms: Ethyl 3-nitro-4-(piperidin-4-carboxamide-1-yl)benzoate; Ethyl 3-Nitro-4-(piperidin-4-carboxamid-1-yl)-benzoate

Database IDs

• MDL Number: MFCD09038307
• PubChem SID: 160985454
• PubChem CID: 26597429

CALCULATED PROPERTIES

• Acid pKa: 15.2278805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.647725
• LogD (pH = 7.4): 1.6477268
• Log P: 1.6477268
• Molar Refractivity: 84.7893 cm^3
• Polarizability: 31.227493 Å^3
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-154°C

Safety Information

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