tert-butyl 2-ethynylpiperidine-1-carboxylate

• ChemBase ID: 814142
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C1CCN(C(C1)C#C)C(=O)OC(C)(C)C
• Canonical SMILES: C#CC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO2/c1-5-10-8-6-7-9-13(10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
• InChIKey: OLYLUYXEZAJXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-ethynylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-ethynylpiperidine-1-carboxylate
• Synonyms: tert-butyl 2-ethynylpiperidine-1-carboxylate

Database IDs

• CAS Number: 255864-58-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.228531
• LogD (pH = 7.4): 2.228531
• Log P: 2.228531
• Molar Refractivity: 59.0809 cm^3
• Polarizability: 22.908937 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%