3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36247
• Molecular Formular: C13H22N2O4
• Molecular Mass: 270.32478
• Monoisotopic Mass: 270.15795719
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CC1)CCO)(C)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C13H22N2O4/c1-13(2)9(10(13)12(18)19)11(17)15-5-3-14(4-6-15)7-8-16/h9-10,16H,3-8H2,1-2H3,(H,18,19)
• InChIKey: AODQYMOBHVHVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-{[4-(2-Hydroxyethyl)piperazin-1-yl]carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027536
• PubChem SID: 160999554
• PubChem CID: 25219922

CALCULATED PROPERTIES

• Acid pKa: 4.0994864
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2698228
• LogD (pH = 7.4): -3.8374934
• Log P: -3.2871623
• Molar Refractivity: 69.2645 cm^3
• Polarizability: 27.159048 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false