tert-butyl 3-ethenylazetidine-1-carboxylate

• ChemBase ID: 65300
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C1C(CN1C(=O)OC(C)(C)C)C=C
• Canonical SMILES: C=CC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO2/c1-5-8-6-11(7-8)9(12)13-10(2,3)4/h5,8H,1,6-7H2,2-4H3
• InChIKey: YASOUSGMWNLROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-ethenylazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-ethenylazetidine-1-carboxylate
• Synonyms: 3-Ethenylazetidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1026796-78-0
• MDL Number: MFCD16140212
• PubChem SID: 162031039
• PubChem CID: 21044300

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5986537
• LogD (pH = 7.4): 1.5986537
• Log P: 1.5986537
• Molar Refractivity: 51.6464 cm^3
• Polarizability: 20.081154 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%