1-tert-butyl 4-prop-2-en-1-yl piperazine-1,4-dicarboxylate

• ChemBase ID: 812696
• Molecular Formular: C13H22N2O4
• Molecular Mass: 270.32478
• Monoisotopic Mass: 270.15795719
• SMILES: C1CN(CCN1C(=O)OCC=C)C(=O)OC(C)(C)C
• Canonical SMILES: C=CCOC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O4/c1-5-10-18-11(16)14-6-8-15(9-7-14)12(17)19-13(2,3)4/h5H,1,6-10H2,2-4H3
• InChIKey: PHUVAUKPLIXWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-prop-2-en-1-yl piperazine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-prop-2-en-1-yl piperazine-1,4-dicarboxylate
• Synonyms: 1-ALLYL 4-TERT-BUTYL PIPERAZINE-1,4-DICARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5148695
• LogD (pH = 7.4): 1.5148695
• Log P: 1.5148695
• Molar Refractivity: 70.7961 cm^3
• Polarizability: 27.562508 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%