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

• ChemBase ID: 63322
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1N(C(=O)OC(C)(C)C)CC1=CC(=O)OC
• Canonical SMILES: COC(=O)C=C1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-6-8(7-12)5-9(13)15-4/h5H,6-7H2,1-4H3
• InChIKey: DHTIDVBYPXKXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-methoxy-2-oxoethylidene)azetidine-1-carboxylate
• Synonyms: 1-Boc-3-methoxycarbonylmethyleneazetidine

Database IDs

• CAS Number: 1105662-87-0
• MDL Number: MFCD13190429
• PubChem SID: 162029061
• PubChem CID: 56923823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1080973
• LogD (pH = 7.4): 1.1080973
• Log P: 1.1080973
• Molar Refractivity: 58.7313 cm^3
• Polarizability: 22.747396 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%