2-(4-cyclobutyl-3-oxopiperazin-1-yl)acetic acid

• ChemBase ID: 802564
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)C1CCC1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)C1CCC1
• InChI: InChI=1S/C10H16N2O3/c13-9-6-11(7-10(14)15)4-5-12(9)8-2-1-3-8/h8H,1-7H2,(H,14,15)
• InChIKey: TZXPASCZTVACSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclobutyl-3-oxopiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-cyclobutyl-3-oxopiperazin-1-yl)acetic acid
• Synonyms: (4-CYCLOBUTYL-3-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.1450646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9769862
• LogD (pH = 7.4): -3.4671087
• Log P: -1.7127794
• Molar Refractivity: 53.6161 cm^3
• Polarizability: 21.008139 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%