(3S)-3-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 808157
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: C1(=O)[C@@H](NCCN1)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NCCNC1=O)C
• InChI: InChI=1S/C8H16N2O/c1-6(2)5-7-8(11)10-4-3-9-7/h6-7,9H,3-5H2,1-2H3,(H,10,11)/t7-/m0/s1
• InChIKey: UNDFYAIFIIFDIC-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(2-methylpropyl)piperazin-2-one
• Synonyms: (S)-3-ISOBUTYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.724621
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4610232
• LogD (pH = 7.4): 0.08867738
• Log P: 0.35318774
• Molar Refractivity: 43.6954 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%