tert-butyl 4-(but-3-yn-1-yl)piperazine-1-carboxylate

• ChemBase ID: 801813
• Molecular Formular: C13H22N2O2
• Molecular Mass: 238.32598
• Monoisotopic Mass: 238.16812795
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CCC#C
• Canonical SMILES: C#CCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O2/c1-5-6-7-14-8-10-15(11-9-14)12(16)17-13(2,3)4/h1H,6-11H2,2-4H3
• InChIKey: NDBBLLCYPXUQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(but-3-yn-1-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(but-3-yn-1-yl)piperazine-1-carboxylate
• Synonyms: TERT-BUTYL 4-BUT-3-YNYLPIPERAZINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.038079727
• LogD (pH = 7.4): 1.3136514
• Log P: 1.4541785
• Molar Refractivity: 68.0738 cm^3
• Polarizability: 26.276423 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%