tert-butyl 4-ethynylpiperidine-1-carboxylate

• ChemBase ID: 63403
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C(=O)(N1CCC(C#C)CC1)OC(C)(C)C
• Canonical SMILES: C#CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO2/c1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4/h1,10H,6-9H2,2-4H3
• InChIKey: INUWDZDWSJJFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-ethynylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-ethynylpiperidine-1-carboxylate
• Synonyms: 4-Ethynylpiperidine-1-carboxylic acid tert-butyl ester; 1-Boc-4-Ethynylpiperidine; TERT-BUTYL 4-ETHYNYLPIPERIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 287192-97-6
• MDL Number: MFCD09038026
• PubChem SID: 162029142
• PubChem CID: 15550481

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8651137
• LogD (pH = 7.4): 1.8651137
• Log P: 1.8651137
• Molar Refractivity: 59.4417 cm^3
• Polarizability: 22.908937 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%