2-[(5R)-3-oxo-5-(propan-2-yl)piperazin-1-yl]acetic acid

• ChemBase ID: 802671
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(C(=O)O)N1C[C@H](NC(=O)C1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(CC(=O)O)CC(=O)N1)C
• InChI: InChI=1S/C9H16N2O3/c1-6(2)7-3-11(5-9(13)14)4-8(12)10-7/h6-7H,3-5H2,1-2H3,(H,10,12)(H,13,14)/t7-/m0/s1
• InChIKey: LQDIQGCHXDDNAQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5R)-3-oxo-5-(propan-2-yl)piperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3R)-3-isopropyl-5-oxopiperazin-1-yl]acetic acid
• Synonyms: ((R)-3-ISOPROPYL-5-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2253232
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0936296
• LogD (pH = 7.4): -3.2248602
• Log P: -2.03128
• Molar Refractivity: 50.3216 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%