(3S)-3-[(4-tert-butylphenyl)methyl]piperazin-2-one

• ChemBase ID: 808469
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: C1(=O)[C@@H](NCCN1)Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)C[C@@H]1NCCNC1=O)(C)C
• InChI: InChI=1S/C15H22N2O/c1-15(2,3)12-6-4-11(5-7-12)10-13-14(18)17-9-8-16-13/h4-7,13,16H,8-10H2,1-3H3,(H,17,18)/t13-/m0/s1
• InChIKey: BLDZLWDYFFBNIZ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 14.646864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.89598143
• LogD (pH = 7.4): 2.1827815
• Log P: 2.3004603
• Molar Refractivity: 73.3067 cm^3
• Polarizability: 28.837362 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%