(3S)-3-[(2S)-2-methylbutyl]piperazin-2-one

• ChemBase ID: 808165
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C1(=O)[C@@H](NCCN1)C[C@H](CC)C
• Canonical SMILES: C[C@@H](CC)C[C@@H]1NCCNC1=O
• InChI: InChI=1S/C9H18N2O/c1-3-7(2)6-8-9(12)11-5-4-10-8/h7-8,10H,3-6H2,1-2H3,(H,11,12)/t7-,8-/m0/s1
• InChIKey: JWUKORFPFDWFQD-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S)-2-methylbutyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[(2S)-2-methylbutyl]piperazin-2-one
• Synonyms: (S)-3-((S)-2-METHYL-BUTYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.772997
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0160655
• LogD (pH = 7.4): 0.53343636
• Log P: 0.79775643
• Molar Refractivity: 48.2964 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%