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

• ChemBase ID: 36271
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(C(=O)c2occc2)CC1)(C)C
• Canonical SMILES: OC(=O)C1C(C1(C)C)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C16H20N2O5/c1-16(2)11(12(16)15(21)22)14(20)18-7-5-17(6-8-18)13(19)10-4-3-9-23-10/h3-4,9,11-12H,5-8H2,1-2H3,(H,21,22)
• InChIKey: KBGMSXKDTQTSFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027560
• PubChem SID: 160999578
• PubChem CID: 25219946

CALCULATED PROPERTIES

• Acid pKa: 4.0225296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4927651
• LogD (pH = 7.4): -3.1509035
• Log P: -0.0048942454
• Molar Refractivity: 80.3048 cm^3
• Polarizability: 30.69834 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false