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

C20H19F3N2O5 — CID 135304337

IUPACtert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C20H19F3N2O5/c1-19(2,3)30-16(26)10-11-25-17-15(28-18(25)27)9-8-14(24-17)12-4-6-13(7-5-12)29-20(21,22)23/h4-9H,10-11H2,1-3H3
InChIKeyIHFVVTGPWMQTMN-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.29
Rot. Bonds5

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

tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate (PubChem CID 135304337) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
PubChem CID135304337
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Nametert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
SMILESCC(C)(C)OC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C20H19F3N2O5/c1-19(2,3)30-16(26)10-11-25-17-15(28-18(25)27)9-8-14(24-17)12-4-6-13(7-5-12)29-20(21,22)23/h4-9H,10-11H2,1-3H3
InChIKeyIHFVVTGPWMQTMN-UHFFFAOYSA-N
XLogP4.29
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate (CID 135304337) is tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate is CC(C)(C)OC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The InChIKey is IHFVVTGPWMQTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-19(2,3)30-16(26)10-11-25-17-15(28-18(25)27)9-8-14(24-17)12-4-6-13(7-5-12)29-20(21,22)23/h4-9H,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate has a molecular weight of 424.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate is sourced from PubChem (CID 135304337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).