(4S)-4-[(2S)-butan-2-yl]-1,3-oxazolidine-2,5-dione

• ChemBase ID: 295147
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: CC[C@H](C)[C@H]1C(=O)OC(=O)N1
• Canonical SMILES: C[C@H]([C@@H]1NC(=O)OC1=O)CC
• InChI: InChI=1S/C7H11NO3/c1-3-4(2)5-6(9)11-7(10)8-5/h4-5H,3H2,1-2H3,(H,8,10)/t4-,5-/m0/s1
• InChIKey: WAACGCAWLJFFQX-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(2S)-butan-2-yl]-1,3-oxazolidine-2,5-dione
• IUPAC Traditional name: (4S)-4-[(2S)-butan-2-yl]-1,3-oxazolidine-2,5-dione
• Synonyms: L-Isoleucine N-carboxyanhydride; (S)-4-sec-Butyloxazolidine-2,5-dione; (S)-4-sec-丁基恶唑-2,5-二酮

Database IDs

• CAS Number: 45895-88-3
• MDL Number: MFCD03425210
• Beilstein Number: 4179673
• PubChem SID: 180680678
• PubChem CID: 57277159

CALCULATED PROPERTIES

• Acid pKa: 11.825785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1797681
• LogD (pH = 7.4): 1.1797538
• Log P: 1.1797683
• Molar Refractivity: 37.1868 cm^3
• Polarizability: 14.95568 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-67°C
• Optical Rotation: -32 (c=1 in dichloromethane)

Safety Information

• Storage Warning: Moisture Sensitive
• TSCA Listed: 否

Product Information

• Purity: 95%