tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate

C20H19F3N2O5 — CID 135304539

IUPACtert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C20H19F3N2O5/c1-11-9-12(29-20(21,22)23)5-6-13(11)14-7-8-15-17(24-14)25(18(27)28-15)10-16(26)30-19(2,3)4/h5-9H,10H2,1-4H3
InChIKeyCMVYFDFXNPSCGB-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.21
Rot. Bonds4

About tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate

tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate (PubChem CID 135304539) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
PubChem CID135304539
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Nametert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate
SMILESCc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C20H19F3N2O5/c1-11-9-12(29-20(21,22)23)5-6-13(11)14-7-8-15-17(24-14)25(18(27)28-15)10-16(26)30-19(2,3)4/h5-9H,10H2,1-4H3
InChIKeyCMVYFDFXNPSCGB-UHFFFAOYSA-N
XLogP4.21
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate (CID 135304539) is tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate is Cc1cc(OC(F)(F)F)ccc1-c1ccc2oc(=O)n(CC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate?
The InChIKey is CMVYFDFXNPSCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-11-9-12(29-20(21,22)23)5-6-13(11)14-7-8-15-17(24-14)25(18(27)28-15)10-16(26)30-19(2,3)4/h5-9H,10H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate?
tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate has a molecular weight of 424.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl]acetate is sourced from PubChem (CID 135304539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).