tert-butyl 4-(prop-2-yn-1-yl)piperazine-1-carboxylate

• ChemBase ID: 812750
• Molecular Formular: C12H20N2O2
• Molecular Mass: 224.2994
• Monoisotopic Mass: 224.15247789
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CC#C
• Canonical SMILES: C#CCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O2/c1-5-6-13-7-9-14(10-8-13)11(15)16-12(2,3)4/h1H,6-10H2,2-4H3
• InChIKey: OAXARSVKYJPDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(prop-2-yn-1-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(prop-2-yn-1-yl)piperazine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(PROP-2-YNYL)PIPERAZINE-1-CARBOXYLATE

Database IDs

• CAS Number: 199538-99-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48683068
• LogD (pH = 7.4): 1.1453464
• Log P: 1.1655172
• Molar Refractivity: 63.3188 cm^3
• Polarizability: 24.437529 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%