tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate

C22H21F5N2O5 — CID 86593264

About tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 86593264) has the molecular formula C22H21F5N2O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 86593264
• Molecular Formula: C22H21F5N2O5
• Molecular Weight: 488.41 g/mol
• Exact Mass: 488.14
• IUPAC Name: tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)OC(c2ccc(F)cc2)C1Cc1cccc(OC(F)(F)C(F)F)n1
• InChI: InChI=1S/C22H21F5N2O5/c1-21(2,3)34-20(31)29-15(17(32-19(29)30)12-7-9-13(23)10-8-12)11-14-5-4-6-16(28-14)33-22(26,27)18(24)25/h4-10,15,17-18H,11H2,1-3H3
• InChIKey: FWOQHISUECYZRF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 86593264) is tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)OC(c2ccc(F)cc2)C1Cc1cccc(OC(F)(F)C(F)F)n1.

What is the InChIKey of tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate?

The InChIKey is FWOQHISUECYZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N2O5/c1-21(2,3)34-20(31)29-15(17(32-19(29)30)12-7-9-13(23)10-8-12)11-14-5-4-6-16(28-14)33-22(26,27)18(24)25/h4-10,15,17-18H,11H2,1-3H3.

What are the key properties of tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate?

tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 488.41 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(4-fluorophenyl)-2-oxo-4-[[6-(1,1,2,2-tetrafluoroethoxy)-2-pyridinyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86593264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).