tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

C28H26F4N2O6 — CID 86593278

About tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 86593278) has the molecular formula C28H26F4N2O6 and a molecular weight of 562.52 g/mol. Its IUPAC name is tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• PubChem CID: 86593278
• Molecular Formula: C28H26F4N2O6
• Molecular Weight: 562.52 g/mol
• Exact Mass: 562.17
• IUPAC Name: tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)OC(c2ccc(Oc3cccnc3)cc2)C1Cc1cccc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C28H26F4N2O6/c1-27(2,3)40-26(36)34-22(15-17-6-4-7-20(14-17)39-28(31,32)24(29)30)23(38-25(34)35)18-9-11-19(12-10-18)37-21-8-5-13-33-16-21/h4-14,16,22-24H,15H2,1-3H3
• InChIKey: RPRGURGSKYCNKO-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.52
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 86593278) is tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

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

The canonical SMILES for tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)OC(c2ccc(Oc3cccnc3)cc2)C1Cc1cccc(OC(F)(F)C(F)F)c1.

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

The InChIKey is RPRGURGSKYCNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O6/c1-27(2,3)40-26(36)34-22(15-17-6-4-7-20(14-17)39-28(31,32)24(29)30)23(38-25(34)35)18-9-11-19(12-10-18)37-21-8-5-13-33-16-21/h4-14,16,22-24H,15H2,1-3H3.

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

tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 562.52 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-oxo-5-(4-pyridin-3-yloxyphenyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 86593278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).