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

• ChemBase ID: 36242
• Molecular Formular: C14H22N2O5
• Molecular Mass: 298.33488
• Monoisotopic Mass: 298.15287181
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(C(=O)OCC)CC1)(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1C(C1(C)C)C(=O)O
• InChI: InChI=1S/C14H22N2O5/c1-4-21-13(20)16-7-5-15(6-8-16)11(17)9-10(12(18)19)14(9,2)3/h9-10H,4-8H2,1-3H3,(H,18,19)
• InChIKey: BMGKEUMSMIKTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027531
• PubChem SID: 160999549
• PubChem CID: 25219917

CALCULATED PROPERTIES

• Acid pKa: 4.099697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3572539
• LogD (pH = 7.4): -3.0423493
• Log P: 0.05678376
• Molar Refractivity: 73.6156 cm^3
• Polarizability: 28.821854 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false