tert-butyl N-{2-[(3-oxobut-1-en-2-yl)oxy]ethyl}carbamate

• ChemBase ID: 292979
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: CC(=O)C(=C)OCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCOC(=C)C(=O)C
• InChI: InChI=1S/C11H19NO4/c1-8(13)9(2)15-7-6-12-10(14)16-11(3,4)5/h2,6-7H2,1,3-5H3,(H,12,14)
• InChIKey: OPQMIMWYZDQXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(3-oxobut-1-en-2-yl)oxy]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(3-oxobut-1-en-2-yl)oxy]ethyl}carbamate
• Synonyms: 2-((tert-Butoxycarbonyl)amino)ethyl methacrylate

Database IDs

• CAS Number: 89743-52-2
• PubChem SID: 180678510
• PubChem CID: 73994939

CALCULATED PROPERTIES

• Acid pKa: 14.67277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1518561
• LogD (pH = 7.4): 1.1518561
• Log P: 1.1518561
• Molar Refractivity: 60.3839 cm^3
• Polarizability: 23.46042 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%