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

• ChemBase ID: 289221
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: O=C(N1CC(CC=O)C1)OC(C)(C)C
• Canonical SMILES: O=CCC1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-8(7-11)4-5-12/h5,8H,4,6-7H2,1-3H3
• InChIKey: JWHFSDTYDAIZID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 152537-04-7
• MDL Number: MFCD18374993
• PubChem SID: 180674752
• PubChem CID: 53415272

CALCULATED PROPERTIES

• Acid pKa: 16.28798
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4237836
• LogD (pH = 7.4): 0.4237836
• Log P: 0.4237836
• Molar Refractivity: 52.3423 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%