tert-butyl 3-(prop-2-yn-1-yl)piperidine-1-carboxylate

• ChemBase ID: 801809
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: C1CCN(CC1CC#C)C(=O)OC(C)(C)C
• Canonical SMILES: C#CCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO2/c1-5-7-11-8-6-9-14(10-11)12(15)16-13(2,3)4/h1,11H,6-10H2,2-4H3
• InChIKey: VLUVPDOYZOOUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(prop-2-yn-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(prop-2-yn-1-yl)piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-PROP-2-YNYLPIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3876362
• LogD (pH = 7.4): 2.3876362
• Log P: 2.3876362
• Molar Refractivity: 63.9657 cm^3
• Polarizability: 24.748219 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%