(4S)-4-(propan-2-yl)-1,3-oxazolidine-2,5-dione

• ChemBase ID: 179427
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1(=O)OC(=O)[C@@H](N1)C(C)C
• Canonical SMILES: CC([C@@H]1NC(=O)OC1=O)C
• InChI: InChI=1S/C6H9NO3/c1-3(2)4-5(8)10-6(9)7-4/h3-4H,1-2H3,(H,7,9)/t4-/m0/s1
• InChIKey: XNCNNYXFGGTEMT-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-(propan-2-yl)-1,3-oxazolidine-2,5-dione
• IUPAC Traditional name: (4S)-4-isopropyl-1,3-oxazolidine-2,5-dione
• Synonyms: N-Carboxy-L-valine Anhydride; Valine N-Carboxyanhydride; (4S)-4-(1-Methylethyl)-2,5-oxazolidinedione; L-4-Isopropyl-2,5-oxazolidinedione; L-Valine N-Carboxyanhydride

Database IDs

• CAS Number: 24601-74-9
• PubChem SID: 164235337
• PubChem CID: 9898854

CALCULATED PROPERTIES

• Acid pKa: 11.688129
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73519933
• LogD (pH = 7.4): 0.7351798
• Log P: 0.7351996
• Molar Refractivity: 32.5858 cm^3
• Polarizability: 13.1389475 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Tetrahydrofuran
• Apperance: White Solid