4-tert-butyl-1,3-oxazolidin-2-one

• ChemBase ID: 284677
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: C1(=O)NC(C(C)(C)C)CO1
• Canonical SMILES: CC(C1COC(=O)N1)(C)C
• InChI: InChI=1S/C7H13NO2/c1-7(2,3)5-4-10-6(9)8-5/h5H,4H2,1-3H3,(H,8,9)
• InChIKey: WKUHGFGTMLOSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: 4-tert-butyl-1,3-oxazolidin-2-one
• Synonyms: 4-tert-butyl-1,3-oxazolidin-2-one

Database IDs

• MDL Number: MFCD00077671
• PubChem SID: 180670208
• PubChem CID: 3474206

CALCULATED PROPERTIES

• Acid pKa: 13.213805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.323225
• LogD (pH = 7.4): 1.3232244
• Log P: 1.323225
• Molar Refractivity: 36.8297 cm^3
• Polarizability: 14.820513 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: 95%