2,2-dimethyl-3-{4-[(E)-2-phenylethenyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid

• ChemBase ID: 36252
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(/C=C/c2ccccc2)CC1)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1CCN(CC1)/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-19(2)15(16(19)18(23)24)17(22)21-12-10-20(11-13-21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-13H2,1-2H3,(H,23,24)/b9-8+
• InChIKey: CXVZKYLYSJWILJ-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-{4-[(E)-2-phenylethenyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-{4-[(E)-2-phenylethenyl]piperazine-1-carbonyl}cyclopropane-1-carboxylic acid
• Synonyms: 2,2-Dimethyl-3-({4-[(E)-2-phenylvinyl]piperazin-1-yl}carbonyl)cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027541
• PubChem SID: 160999559
• PubChem CID: 25219927

CALCULATED PROPERTIES

• Acid pKa: 4.1173553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07014082
• LogD (pH = 7.4): -1.0971797
• Log P: -0.045241337
• Molar Refractivity: 92.4329 cm^3
• Polarizability: 35.500637 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false