3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36241
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H22N2O3/c1-4-14-5-7-15(8-6-14)11(16)9-10(12(17)18)13(9,2)3/h9-10H,4-8H2,1-3H3,(H,17,18)
• InChIKey: UGBXREDCGDEDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-(4-ethylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-[(4-Ethylpiperazin-1-yl)carbonyl]-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027530
• PubChem SID: 160999548
• PubChem CID: 25219916

CALCULATED PROPERTIES

• Acid pKa: 4.1000743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3879273
• LogD (pH = 7.4): -2.7077804
• Log P: -2.393737
• Molar Refractivity: 67.7208 cm^3
• Polarizability: 26.497253 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false