2-[2-oxo-3-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 802602
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(C(=O)O)N1C(=O)C(NCC1)C(C)C
• Canonical SMILES: OC(=O)CN1CCNC(C1=O)C(C)C
• InChI: InChI=1S/C9H16N2O3/c1-6(2)8-9(14)11(4-3-10-8)5-7(12)13/h6,8,10H,3-5H2,1-2H3,(H,12,13)
• InChIKey: BKKAUSHIHDEIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-3-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: (3-isopropyl-2-oxopiperazin-1-yl)acetic acid
• Synonyms: (3-ISOPROPYL-2-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8336542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7653747
• LogD (pH = 7.4): -2.9986093
• Log P: -2.7694623
• Molar Refractivity: 49.9987 cm^3
• Polarizability: 19.891874 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%