tert-butyl 4-acetyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

• ChemBase ID: 289770
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: O=C(N1C(C)(C)OCC1C(=O)C)OC(C)(C)C
• Canonical SMILES: CC(=O)C1COC(N1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-8(14)9-7-16-12(5,6)13(9)10(15)17-11(2,3)4/h9H,7H2,1-6H3
• InChIKey: OBEQVSYPZVGBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-acetyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl 4-acetyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• Synonyms: tert-Butyl 4-acetyl-2,2-dimethyloxazolidine-3-carboxylate

Database IDs

• CAS Number: 433683-01-3
• PubChem SID: 180675301
• PubChem CID: 21593766

CALCULATED PROPERTIES

• Acid pKa: 17.714205
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4790758
• LogD (pH = 7.4): 1.4790758
• Log P: 1.4790758
• Molar Refractivity: 62.8176 cm^3
• Polarizability: 24.824814 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%