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

• ChemBase ID: 22150
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCC(CC1)C
• InChI: InChI=1S/C15H20N2O4/c1-3-21-15(18)12-4-5-13(14(10-12)17(19)20)16-8-6-11(2)7-9-16/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: FVPWNXJDSFAPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
• Synonyms: Ethyl 3-Nitro-4-(4-methylpiperidin-1-yl)benzoate

Database IDs

• MDL Number: MFCD09038310
• PubChem SID: 160985457
• PubChem CID: 26597375

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5189426
• LogD (pH = 7.4): 3.518944
• Log P: 3.518944
• Molar Refractivity: 81.2758 cm^3
• Polarizability: 29.945755 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false