(4S)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one

• ChemBase ID: 798742
• Molecular Formular: C10H10N2O4
• Molecular Mass: 222.1974
• Monoisotopic Mass: 222.06405681
• SMILES: O1C(=O)N[C@H](C1)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C1OC[C@@H](N1)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O4/c13-10-11-8(6-16-10)5-7-1-3-9(4-2-7)12(14)15/h1-4,8H,5-6H2,(H,11,13)/t8-/m0/s1
• InChIKey: CCEJPIYBVGYGEM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-[(4-nitrophenyl)methyl]-1,3-oxazolidin-2-one
• Synonyms: (s)-4-(4'-nitrobenzyl)-1,3-oxazolidine-2-one

Database IDs

• CAS Number: 139264-66-7

CALCULATED PROPERTIES

• Acid pKa: 12.0165
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6540394
• LogD (pH = 7.4): 1.6540302
• Log P: 1.6540395
• Molar Refractivity: 54.3755 cm^3
• Polarizability: 20.827715 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%