4-[4-(ethoxycarbonyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase ID: 118726
• Molecular Formular: C11H18N2O5
• Molecular Mass: 258.27102
• Monoisotopic Mass: 258.12157169
• SMILES: N1(C(=O)OCC)CCN(C(=O)CCC(=O)O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCC(=O)O
• InChI: InChI=1S/C11H18N2O5/c1-2-18-11(17)13-7-5-12(6-8-13)9(14)3-4-10(15)16/h2-8H2,1H3,(H,15,16)
• InChIKey: QJLXDKRZISVFJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(ethoxycarbonyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[4-(ethoxycarbonyl)piperazin-1-yl]-4-oxobutanoic acid
• Synonyms: 4-[4-(Ethoxycarbonyl)piperazin-1-yl]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD08673899
• PubChem SID: 162099222
• PubChem CID: 6420659

CALCULATED PROPERTIES

• Acid pKa: 4.039915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1791635
• LogD (pH = 7.4): -3.8436923
• Log P: -0.7079604
• Molar Refractivity: 61.8461 cm^3
• Polarizability: 24.06846 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.98

Product Information

• Purity: 95+%