2-[(3R)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 802610
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(C(=O)O)N1C(=O)[C@H](NCC1)CC(C)C
• Canonical SMILES: CC(C[C@H]1NCCN(C1=O)CC(=O)O)C
• InChI: InChI=1S/C10H18N2O3/c1-7(2)5-8-10(15)12(4-3-11-8)6-9(13)14/h7-8,11H,3-6H2,1-2H3,(H,13,14)/t8-/m1/s1
• InChIKey: BEKQYGAQVUAWLX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3R)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: ((R)-3-ISOBUTYL-2-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.9026027
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.38657
• LogD (pH = 7.4): -2.6666043
• Log P: -2.3924663
• Molar Refractivity: 54.6767 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%