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

• ChemBase ID: 799551
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1(CN(C1)C(=O)OC(C)(C)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-5-16-10(14)6-9-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: HTYZZXUWPRCEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 158602-35-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0851018
• LogD (pH = 7.4): 1.0851018
• Log P: 1.0851018
• Molar Refractivity: 62.7854 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%