(4S)-4-tert-butyl-5,5-diphenyl-1,3-oxazolidin-2-one

• ChemBase ID: 136712
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: CC(C)(C)[C@H]1C(OC(=O)N1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CC([C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1)(C)C
• InChI: InChI=1S/C19H21NO2/c1-18(2,3)16-19(22-17(21)20-16,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16H,1-3H3,(H,20,21)/t16-/m0/s1
• InChIKey: SJOGUGAMXCIAOQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-tert-butyl-5,5-diphenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-4-tert-butyl-5,5-diphenyl-1,3-oxazolidin-2-one
• Synonyms: (S)-(-)-5,5-Diphenyl-4-(tert-butyl)-2-oxazolidinone; (S)-(-)-5,5-二苯基-4-(叔丁基)-2-噁唑烷酮

Database IDs

• CAS Number: 191090-36-5
• MDL Number: MFCD03427196
• PubChem SID: 162230982; 24879703
• PubChem CID: 16217162

CALCULATED PROPERTIES

• Acid pKa: 12.824393
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.616987
• LogD (pH = 7.4): 4.616986
• Log P: 4.616987
• Molar Refractivity: 85.8157 cm^3
• Polarizability: 33.98428 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302-305 °C(lit.)
• Optical Rotation: [α]20/D -321.0, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C19H21NO2