tert-butyl (2R)-2-(4-ethylphenyl)piperazine-1-carboxylate

• ChemBase ID: 805384
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: [C@H]1(CNCCN1C(=O)OC(C)(C)C)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)[C@@H]1CNCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-5-13-6-8-14(9-7-13)15-12-18-10-11-19(15)16(20)21-17(2,3)4/h6-9,15,18H,5,10-12H2,1-4H3/t15-/m0/s1
• InChIKey: DYSFHDPUVDYXRK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(4-ethylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(4-ethylphenyl)piperazine-1-carboxylate
• Synonyms: (R)-2-(4-ETHYL-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3210866
• LogD (pH = 7.4): 2.9457574
• Log P: 3.2966166
• Molar Refractivity: 84.3689 cm^3
• Polarizability: 33.202908 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%