tert-butyl 4-ethenylpiperidine-1-carboxylate

• ChemBase ID: 65296
• Molecular Formular: C12H21NO2
• Molecular Mass: 211.30064
• Monoisotopic Mass: 211.15722892
• SMILES: C1C(CCN(C1)C(=O)OC(C)(C)C)C=C
• Canonical SMILES: C=CC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO2/c1-5-10-6-8-13(9-7-10)11(14)15-12(2,3)4/h5,10H,1,6-9H2,2-4H3
• InChIKey: LKUCYFONIRHGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-ethenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-ethenylpiperidine-1-carboxylate
• Synonyms: 4-Ethenylpiperidine-1-carboxylic acid tert-butyl ester; 1-Boc-4-Vinylpiperidine

Database IDs

• CAS Number: 180307-56-6
• MDL Number: MFCD11036128
• PubChem SID: 162031035
• PubChem CID: 10910832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3682804
• LogD (pH = 7.4): 2.3682804
• Log P: 2.3682804
• Molar Refractivity: 61.0242 cm^3
• Polarizability: 23.760777 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%