(3S)-3-(4-tert-butylphenyl)piperazin-2-one

• ChemBase ID: 808248
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C1(=O)[C@@H](NCCN1)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)[C@@H]1NCCNC1=O)(C)C
• InChI: InChI=1S/C14H20N2O/c1-14(2,3)11-6-4-10(5-7-11)12-13(17)16-9-8-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1
• InChIKey: LMKUUAACIFCGJQ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(4-tert-butylphenyl)piperazin-2-one
• IUPAC Traditional name: (3S)-3-(4-tert-butylphenyl)piperazin-2-one
• Synonyms: (S)-3-(4-TERT-BUTYL-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.491607
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9883031
• LogD (pH = 7.4): 1.9622054
• Log P: 2.011799
• Molar Refractivity: 68.5517 cm^3
• Polarizability: 26.988974 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%