ethyl 1-(4-chloro-3-nitrobenzoyl)piperidine-4-carboxylate

• ChemBase ID: 81493
• Molecular Formular: C15H17ClN2O5
• Molecular Mass: 340.75888
• Monoisotopic Mass: 340.08259933
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)N1CCC(C(=O)OCC)CC1)Cl)[O-]
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C15H17ClN2O5/c1-2-23-15(20)10-5-7-17(8-6-10)14(19)11-3-4-12(16)13(9-11)18(21)22/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: GHNWRIUGIUCKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-chloro-3-nitrobenzoyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-chloro-3-nitrobenzoyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(4-chloro-3-nitrobenzoyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD00121844
• PubChem SID: 162068612
• PubChem CID: 736595

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.391079
• LogD (pH = 7.4): 2.3910797
• Log P: 2.3910797
• Molar Refractivity: 84.9589 cm^3
• Polarizability: 31.861263 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true