tert-butyl (3S)-3-[(3-phenylphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 805970
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1cccc(c1)c1ccccc1
• Canonical SMILES: O=C(N1CCN[C@H](C1)Cc1cccc(c1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C22H28N2O2/c1-22(2,3)26-21(25)24-13-12-23-20(16-24)15-17-8-7-11-19(14-17)18-9-5-4-6-10-18/h4-11,14,20,23H,12-13,15-16H2,1-3H3/t20-/m0/s1
• InChIKey: MAMMWNSVQYGVPW-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-[(3-phenylphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-[(3-phenylphenyl)methyl]piperazine-1-carboxylate
• Synonyms: (S)-3-BIPHENYL-3-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.228959
• LogD (pH = 7.4): 3.8804843
• Log P: 4.274513
• Molar Refractivity: 104.6179 cm^3
• Polarizability: 42.442017 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%