1-tert-butyl 2-ethyl azetidine-1,2-dicarboxylate

• ChemBase ID: 799662
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C1C(N(C1)C(=O)OC(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-5-15-9(13)8-6-7-12(8)10(14)16-11(2,3)4/h8H,5-7H2,1-4H3
• InChIKey: IKEVFCBVUFBCBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl azetidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-ethyl azetidine-1,2-dicarboxylate
• Synonyms: 1-tert-butyl 2-ethyl azetidine-1,2-dicarboxylate

Database IDs

• CAS Number: 610791-07-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.171391
• LogD (pH = 7.4): 1.171391
• Log P: 1.171391
• Molar Refractivity: 57.9325 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%