2-[4-(ethoxycarbonyl)piperidin-1-yl]-3-nitrobenzoic acid

• ChemBase ID: 22137
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: C(=O)(c1c(c(ccc1)[N+](=O)[O-])N1CCC(CC1)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1c(cccc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C15H18N2O6/c1-2-23-15(20)10-6-8-16(9-7-10)13-11(14(18)19)4-3-5-12(13)17(21)22/h3-5,10H,2,6-9H2,1H3,(H,18,19)
• InChIKey: ZFWVQQDYVKGWJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethoxycarbonyl)piperidin-1-yl]-3-nitrobenzoic acid
• IUPAC Traditional name: 2-[4-(ethoxycarbonyl)piperidin-1-yl]-3-nitrobenzoic acid
• Synonyms: 2-[4-(Ethoxycarbonyl)piperidin-1-yl]-3-nitrobenzoic acid

Database IDs

• MDL Number: MFCD09027725
• PubChem SID: 160985444
• PubChem CID: 26597769

CALCULATED PROPERTIES

• Acid pKa: 4.0593214
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.80139196
• LogD (pH = 7.4): -0.86979663
• Log P: 2.2546694
• Molar Refractivity: 82.9671 cm^3
• Polarizability: 30.574791 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false