tert-butyl 3-ethynylpiperidine-1-carboxylate

• ChemBase ID: 271606
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C(=O)(N1CC(C#C)CCC1)OC(C)(C)C
• Canonical SMILES: C#CC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO2/c1-5-10-7-6-8-13(9-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
• InChIKey: IJHRDEPFBAXIMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-ethynylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-ethynylpiperidine-1-carboxylate
• Synonyms: tert-butyl 3-ethynylpiperidine-1-carboxylate

Database IDs

• CAS Number: 664362-16-7
• MDL Number: MFCD10698159
• PubChem SID: 164327516
• PubChem CID: 21963855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9430674
• LogD (pH = 7.4): 1.9430674
• Log P: 1.9430674
• Molar Refractivity: 59.3647 cm^3
• Polarizability: 22.908937 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.908

Product Information

• Purity: 95%; 98%