tert-butyl (2S,3S)-2,3-diphenylpiperazine-1-carboxylate

• ChemBase ID: 806072
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: [C@@H]1([C@@H](NCCN1C(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN[C@H]([C@@H]1c1ccccc1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-15-14-22-18(16-10-6-4-7-11-16)19(23)17-12-8-5-9-13-17/h4-13,18-19,22H,14-15H2,1-3H3/t18-,19-/m0/s1
• InChIKey: AYXUZUABTMGOKA-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,3S)-2,3-diphenylpiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S,3S)-2,3-diphenylpiperazine-1-carboxylate
• Synonyms: (2S,3S)-2,3-DIPHENYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3532648
• LogD (pH = 7.4): 3.8791656
• Log P: 4.1228666
• Molar Refractivity: 99.0095 cm^3
• Polarizability: 39.20379 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%