2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 36255
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCCC1)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1CCCC1
• InChI: InChI=1S/C11H17NO3/c1-11(2)7(8(11)10(14)15)9(13)12-5-3-4-6-12/h7-8H,3-6H2,1-2H3,(H,14,15)
• InChIKey: DOGBPEZEHIVQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
• Synonyms: 2,2-Dimethyl-3-(pyrrolidin-1-ylcarbonyl)-cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027544
• PubChem SID: 160999562
• PubChem CID: 25219930

CALCULATED PROPERTIES

• Acid pKa: 4.4768577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64866465
• LogD (pH = 7.4): -2.4151342
• Log P: 0.41246822
• Molar Refractivity: 54.4631 cm^3
• Polarizability: 21.306252 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false