4-benzyl 1-tert-butyl (2R)-2-(propan-2-yl)piperazine-1,4-dicarboxylate

• ChemBase ID: 799287
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: [C@H]1(CN(CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: CC([C@@H]1CN(CCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O4/c1-15(2)17-13-21(11-12-22(17)19(24)26-20(3,4)5)18(23)25-14-16-9-7-6-8-10-16/h6-10,15,17H,11-14H2,1-5H3/t17-/m0/s1
• InChIKey: XPFWYZBCZDVRJL-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl 1-tert-butyl (2R)-2-(propan-2-yl)piperazine-1,4-dicarboxylate
• IUPAC Traditional name: 4-benzyl 1-tert-butyl (2R)-2-isopropylpiperazine-1,4-dicarboxylate
• Synonyms: (R)-4-benzyl 1-tert-butyl 2-isopropylpiperazine-1,4-dicarboxylate

Database IDs

• CAS Number: 1260617-38-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.812163
• LogD (pH = 7.4): 3.812163
• Log P: 3.812163
• Molar Refractivity: 99.6604 cm^3
• Polarizability: 39.18807 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%