ethyl (2R,3S)-3-(4-chlorophenyl)-2-methyloxirane-2-carboxylate

• ChemBase ID: 119176
• Molecular Formular: C12H13ClO3
• Molecular Mass: 240.68282
• Monoisotopic Mass: 240.05532196
• SMILES: [C@@]1(O[C@H]1c1ccc(cc1)Cl)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@]1(C)O[C@H]1c1ccc(cc1)Cl
• InChI: InChI=1S/C12H13ClO3/c1-3-15-11(14)12(2)10(16-12)8-4-6-9(13)7-5-8/h4-7,10H,3H2,1-2H3/t10-,12+/m0/s1
• InChIKey: NCAJAILXFIVPSI-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3S)-3-(4-chlorophenyl)-2-methyloxirane-2-carboxylate
• IUPAC Traditional name: ethyl (2R,3S)-3-(4-chlorophenyl)-2-methyloxirane-2-carboxylate
• Synonyms: (2R,3S)-ethyl 3-(4-chlorophenyl)-2-methyloxirane-2-carboxylate

Database IDs

• PubChem SID: 162107403
• PubChem CID: 6957600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9667168
• LogD (pH = 7.4): 2.9667168
• Log P: 2.9667168
• Molar Refractivity: 60.192 cm^3
• Polarizability: 23.999826 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true