tert-butyl 3-methylideneazetidine-1-carboxylate

• ChemBase ID: 63251
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1C(=C)CN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(=C)C1)OC(C)(C)C
• InChI: InChI=1S/C9H15NO2/c1-7-5-10(6-7)8(11)12-9(2,3)4/h1,5-6H2,2-4H3
• InChIKey: MECAHFSQQZQZOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-methylideneazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-methylideneazetidine-1-carboxylate
• Synonyms: tert-Butyl 3-Methyleneazetidine-1-carboxylate

Database IDs

• CAS Number: 934664-41-2
• MDL Number: MFCD12031229
• PubChem SID: 162028990
• PubChem CID: 55269097

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3027316
• LogD (pH = 7.4): 1.3027316
• Log P: 1.3027316
• Molar Refractivity: 46.6466 cm^3
• Polarizability: 18.243229 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%