methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

C13H13FN2O3 — CID 167428003

IUPACmethyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C13H13FN2O3/c1-13(2,12(17)18-3)11-15-10(16-19-11)8-4-6-9(14)7-5-8/h4-7H,1-3H3
InChIKeyDTAVBRTUVMRKEZ-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate

methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (PubChem CID 167428003) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
PubChem CID167428003
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Namemethyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C13H13FN2O3/c1-13(2,12(17)18-3)11-15-10(16-19-11)8-4-6-9(14)7-5-8/h4-7H,1-3H3
InChIKeyDTAVBRTUVMRKEZ-UHFFFAOYSA-N
XLogP2.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate (CID 167428003) is methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is COC(=O)C(C)(C)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
The InChIKey is DTAVBRTUVMRKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-13(2,12(17)18-3)11-15-10(16-19-11)8-4-6-9(14)7-5-8/h4-7H,1-3H3.
What are the key properties of methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate?
methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate has a molecular weight of 264.26 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate is sourced from PubChem (CID 167428003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).