methyl 3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiophene-2-carboxylate

• ChemBase ID: 42358
• Molecular Formular: C11H13NO3S
• Molecular Mass: 239.29082
• Monoisotopic Mass: 239.06161428
• SMILES: N1(c2c(C(=O)OC)scc2)C(=O)C(C1)(C)C
• Canonical SMILES: COC(=O)c1sccc1N1CC(C1=O)(C)C
• InChI: InChI=1S/C11H13NO3S/c1-11(2)6-12(10(11)14)7-4-5-16-8(7)9(13)15-3/h4-5H,6H2,1-3H3
• InChIKey: GVJYBUKECFFHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(3,3-dimethyl-2-oxoazetidin-1-yl)thiophene-2-carboxylate
• Synonyms: Methyl 3-(3,3-dimethyl-2-oxo-1-azetanyl)-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD00793418
• PubChem SID: 162047121
• PubChem CID: 2810590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.028723
• LogD (pH = 7.4): 2.028723
• Log P: 2.028723
• Molar Refractivity: 60.1679 cm^3
• Polarizability: 23.177055 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%