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

C22H21F5N2O5 — CID 22261413

IUPACtert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC(c2cccc(F)n2)C1Cc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C22H21F5N2O5/c1-21(2,3)34-20(31)29-15(17(32-19(29)30)14-8-5-9-16(23)28-14)11-12-6-4-7-13(10-12)33-22(26,27)18(24)25/h4-10,15,17-18H,11H2,1-3H3
InChIKeyXKAXBABRTMWKHQ-UHFFFAOYSA-N
MW488.41 g/mol
LogP5.50
Rot. Bonds6

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

tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 22261413) has the molecular formula C22H21F5N2O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID22261413
Molecular FormulaC22H21F5N2O5
Molecular Weight488.41 g/mol
Exact Mass488.14
IUPAC Nametert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC(c2cccc(F)n2)C1Cc1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C22H21F5N2O5/c1-21(2,3)34-20(31)29-15(17(32-19(29)30)14-8-5-9-16(23)28-14)11-12-6-4-7-13(10-12)33-22(26,27)18(24)25/h4-10,15,17-18H,11H2,1-3H3
InChIKeyXKAXBABRTMWKHQ-UHFFFAOYSA-N
XLogP5.50
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.41
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate (CID 22261413) is tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)OC(c2cccc(F)n2)C1Cc1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is XKAXBABRTMWKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5N2O5/c1-21(2,3)34-20(31)29-15(17(32-19(29)30)14-8-5-9-16(23)28-14)11-12-6-4-7-13(10-12)33-22(26,27)18(24)25/h4-10,15,17-18H,11H2,1-3H3.
What are the key properties of tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 5-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]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-(6-fluoro-2-pyridinyl)-2-oxo-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22261413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).