(3R,7aS)-3-phenyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one

• ChemBase ID: 178416
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: [C@@H]12N([C@H](OC1)c1ccccc1)C(=O)CC2
• Canonical SMILES: O=C1CC[C@@H]2N1[C@H](OC2)c1ccccc1
• InChI: InChI=1S/C12H13NO2/c14-11-7-6-10-8-15-12(13(10)11)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10-,12+/m0/s1
• InChIKey: OURKKNDNLSPPQY-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,7aS)-3-phenyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
• IUPAC Traditional name: (3R,7aS)-3-phenyl-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
• Synonyms: (+)-(3R,7aS)-Tetrahydro-3-phenyl-3H,5H-pyrrolo[1,2-c]oxazol-5-one; (3R,7aS)-Tetrahydro-3-phenyl-3H,5H-pyrrolo[1,2-c]oxazol-5-one

Database IDs

• CAS Number: 103201-79-2
• PubChem SID: 164234326
• PubChem CID: 395160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5356846
• LogD (pH = 7.4): 1.5356846
• Log P: 1.5356846
• Molar Refractivity: 55.2495 cm^3
• Polarizability: 21.813805 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Viscous Oil

DETAILS

Toronto Research Chemicals - T295690

Used in the preparation of Boceprevir (B674500) and its analogs.