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

C17H13F3N2O5 — CID 135304530

IUPACmethyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
SMILESCOC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C17H13F3N2O5/c1-25-14(23)8-9-22-15-13(26-16(22)24)7-6-12(21-15)10-2-4-11(5-3-10)27-17(18,19)20/h2-7H,8-9H2,1H3
InChIKeyALMRVKZRMANXDO-UHFFFAOYSA-N
MW382.29 g/mol
LogP3.12
Rot. Bonds5

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

methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate (PubChem CID 135304530) has the molecular formula C17H13F3N2O5 and a molecular weight of 382.29 g/mol. Its IUPAC name is methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
PubChem CID135304530
Molecular FormulaC17H13F3N2O5
Molecular Weight382.29 g/mol
Exact Mass382.08
IUPAC Namemethyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
SMILESCOC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C17H13F3N2O5/c1-25-14(23)8-9-22-15-13(26-16(22)24)7-6-12(21-15)10-2-4-11(5-3-10)27-17(18,19)20/h2-7H,8-9H2,1H3
InChIKeyALMRVKZRMANXDO-UHFFFAOYSA-N
XLogP3.12
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate (CID 135304530) is methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate is COC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The InChIKey is ALMRVKZRMANXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O5/c1-25-14(23)8-9-22-15-13(26-16(22)24)7-6-12(21-15)10-2-4-11(5-3-10)27-17(18,19)20/h2-7H,8-9H2,1H3.
What are the key properties of methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate has a molecular weight of 382.29 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate is sourced from PubChem (CID 135304530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).