1-cyclopropyl-3-(propan-2-yl)piperazine-2,5-dione

• ChemBase ID: 117060
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: N1(C(=O)C(NC(=O)C1)C(C)C)C1CC1
• Canonical SMILES: O=C1NC(C(C)C)C(=O)N(C1)C1CC1
• InChI: InChI=1S/C10H16N2O2/c1-6(2)9-10(14)12(7-3-4-7)5-8(13)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,13)
• InChIKey: PEZDFERBAHXJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-3-(propan-2-yl)piperazine-2,5-dione
• IUPAC Traditional name: 1-cyclopropyl-3-isopropylpiperazine-2,5-dione
• Synonyms: 1-cyclopropyl-3-isopropylpiperazine-2,5-dione

Database IDs

• MDL Number: MFCD21091991
• PubChem SID: 162101845
• PubChem CID: 64958336

CALCULATED PROPERTIES

• Acid pKa: 11.406339
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.06506689
• LogD (pH = 7.4): -0.06510433
• Log P: -0.06506641
• Molar Refractivity: 51.2044 cm^3
• Polarizability: 20.1432 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.476

Product Information

• Purity: 95%