2-[5-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 802642
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(C(=O)O)N1C(=O)CNC(C1)CC(C)C
• Canonical SMILES: CC(CC1NCC(=O)N(C1)CC(=O)O)C
• InChI: InChI=1S/C10H18N2O3/c1-7(2)3-8-5-12(6-10(14)15)9(13)4-11-8/h7-8,11H,3-6H2,1-2H3,(H,14,15)
• InChIKey: CCCIOASJSOYZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [5-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: (5-ISOBUTYL-2-OXO-PIPERAZIN-1-YL)-ACETIC ACID

Database IDs

• CAS Number: 1060808-16-3

CALCULATED PROPERTIES

• Acid pKa: 3.9025989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5380163
• LogD (pH = 7.4): -2.8219433
• Log P: -2.5441499
• Molar Refractivity: 54.6016 cm^3
• Polarizability: 21.71929 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%