tert-butyl 3-(2-ethoxy-2-oxoethylidene)azetidine-1-carboxylate

• ChemBase ID: 61660
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: N1(C(=O)OC(C)(C)C)CC(=CC(=O)OCC)C1
• Canonical SMILES: CCOC(=O)C=C1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-5-16-10(14)6-9-7-13(8-9)11(15)17-12(2,3)4/h6H,5,7-8H2,1-4H3
• InChIKey: WYWJZDFQQJTRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-ethoxy-2-oxoethylidene)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-ethoxy-2-oxoethylidene)azetidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-ethoxy-2-oxoethylidene)azetidine-1-carboxylate

Database IDs

• CAS Number: 1002355-96-5
• MDL Number: MFCD16140210
• PubChem SID: 162027401
• PubChem CID: 44195530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4649053
• LogD (pH = 7.4): 1.4649053
• Log P: 1.4649053
• Molar Refractivity: 63.4799 cm^3
• Polarizability: 24.576635 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%