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

• ChemBase ID: 802565
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C(C(=O)O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: OC(=O)CN1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C11H18N2O3/c14-10-7-12(8-11(15)16)5-6-13(10)9-3-1-2-4-9/h9H,1-8H2,(H,15,16)
• InChIKey: FKPOSWHTDHMHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.224165
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4266063
• LogD (pH = 7.4): -2.9732115
• Log P: -1.1240066
• Molar Refractivity: 58.2171 cm^3
• Polarizability: 22.83557 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%