tert-butyl (2R)-2-(3-phenylphenyl)piperazine-1-carboxylate

• ChemBase ID: 805618
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)c1cccc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCNC[C@H]1c1cccc(c1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-13-12-22-15-19(23)18-11-7-10-17(14-18)16-8-5-4-6-9-16/h4-11,14,19,22H,12-13,15H2,1-3H3/t19-/m0/s1
• InChIKey: UKANUZRMCPRDCA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(3-phenylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(3-phenylphenyl)piperazine-1-carboxylate
• Synonyms: (R)-2-BIPHENYL-3-YL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0571876
• LogD (pH = 7.4): 3.6619349
• Log P: 3.9858518
• Molar Refractivity: 99.8629 cm^3
• Polarizability: 40.592876 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%