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

• ChemBase ID: 63239
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N1(C(=O)OC(C)(C)C)CC(CC(=O)OC)C1
• Canonical SMILES: COC(=O)CC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-8(7-12)5-9(13)15-4/h8H,5-7H2,1-4H3
• InChIKey: OPTPWZDWKAOOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
• Synonyms: 3-Azetidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, methyl ester; 1-Boc-3-(2-methoxy-2-oxoethyl)azetidine

Database IDs

• CAS Number: 497160-14-2
• MDL Number: MFCD11559001
• PubChem SID: 162028978
• PubChem CID: 53249565

CALCULATED PROPERTIES

• Polarizability: 22.996452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7282939
• LogD (pH = 7.4): 0.7282939
• Log P: 0.7282939
• Molar Refractivity: 58.0368 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%