(4R)-4-tert-butyl-1,3-oxazolidin-2-one

• ChemBase ID: 150067
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: CC(C)(C)[C@@H]1COC(=O)N1
• Canonical SMILES: CC([C@@H]1COC(=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)/t5-/m0/s1
• InChIKey: WKUHGFGTMLOSKM-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-tert-butyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4R)-4-tert-butyl-1,3-oxazolidin-2-one
• Synonyms: (R)-(+)-4-tert-Butyl-2-oxazolidinone; (r)-(-)-4-tert-butyl-2-oxazolidinone; (R)-(+)-4-叔丁基-2-噁唑烷酮

Database IDs

• CAS Number: 142618-93-7
• MDL Number: MFCD00673334
• PubChem SID: 24872857; 162244229
• PubChem CID: 2734860

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

• Melting Point: 119-122 °C(lit.)
• Optical Rotation: [α]23/D +17°, c = 6 in ethanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C7H13NO2

DETAILS

Sigma Aldrich - 493767

Application
Versatile chiral auxiliary for asymmetric synthesis.1
Packaging
500 mg in glass bottle