(3R)-3-(2-methylpropyl)piperazine-2,5-dione

• ChemBase ID: 181530
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: N1[C@@H](C(=O)NCC1=O)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)CNC1=O)C
• InChI: InChI=1S/C8H14N2O2/c1-5(2)3-6-8(12)9-4-7(11)10-6/h5-6H,3-4H2,1-2H3,(H,9,12)(H,10,11)/t6-/m1/s1
• InChIKey: VQFHWKRNHGHZTK-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(2-methylpropyl)piperazine-2,5-dione
• IUPAC Traditional name: (3R)-3-(2-methylpropyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164237440
• PubChem CID: 6545893

CALCULATED PROPERTIES

• Acid pKa: 11.259647
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38769275
• LogD (pH = 7.4): -0.38774523
• Log P: -0.3876921
• Molar Refractivity: 43.7745 cm^3
• Polarizability: 17.197067 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds