3-(diethylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36272
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1(C(C1C(=O)O)C(=O)N(CC)CC)(C)C
• Canonical SMILES: CCN(C(=O)C1C(C1(C)C)C(=O)O)CC
• InChI: InChI=1S/C11H19NO3/c1-5-12(6-2)9(13)7-8(10(14)15)11(7,3)4/h7-8H,5-6H2,1-4H3,(H,14,15)
• InChIKey: SVBVVSCJEKVQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-(diethylcarbamoyl)-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-[(Diethylamino)carbonyl]-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027561
• PubChem SID: 160999579
• PubChem CID: 25219947

CALCULATED PROPERTIES

• Acid pKa: 4.63525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19911024
• LogD (pH = 7.4): -1.9763196
• Log P: 0.72028667
• Molar Refractivity: 56.4193 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false