4-[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 57985
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: N1(C(=O)CCC(=O)O)CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C12H19NO5/c1-18-12(17)8-9-4-6-13(7-5-9)10(14)2-3-11(15)16/h9H,2-8H2,1H3,(H,15,16)
• InChIKey: KDCFPICLOCEKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(2-methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(2-Methoxy-2-oxoethyl)piperidin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD13248754
• PubChem SID: 162062748
• PubChem CID: 28748564

CALCULATED PROPERTIES

• Acid pKa: 4.5108423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3807676
• LogD (pH = 7.4): -3.1506627
• Log P: -0.35046726
• Molar Refractivity: 62.8787 cm^3
• Polarizability: 24.720974 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false