(4S)-4-tert-butyl-1,3-oxazolidine-2,5-dione

• ChemBase ID: 302661
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: CC(C)(C)[C@H]1C(=O)OC(=O)N1
• Canonical SMILES: CC([C@@H]1NC(=O)OC1=O)(C)C
• InChI: InChI=1S/C7H11NO3/c1-7(2,3)4-5(9)11-6(10)8-4/h4H,1-3H3,(H,8,10)/t4-/m1/s1
• InChIKey: GRDXOXRGSKKLNH-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-tert-butyl-1,3-oxazolidine-2,5-dione
• IUPAC Traditional name: (4S)-4-tert-butyl-1,3-oxazolidine-2,5-dione
• Synonyms: L-tert-Leucine N-carboxyanhydride; (S)-(-)-4-tert-Butyloxazolidine-2,5-dione; (s)-(-)-4-tert-butyloxazolidine-2,5-dione; (S)-(-)-4-叔丁基氧氮杂环戊烷-2,5-二酮

Database IDs

• CAS Number: 62965-56-4
• MDL Number: MFCD05664067
• Beilstein Number: 4664497

CALCULATED PROPERTIES

• Acid pKa: 11.814344
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1132003
• LogD (pH = 7.4): 1.1131856
• Log P: 1.1132004
• Molar Refractivity: 36.9839 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C
• Optical Rotation: -41

Safety Information

• Storage Warning: Moisture Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%