2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid

C13H22N2O3 — CID 43471020

IUPAC2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(C(C)(C)C)no1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-6-13(7-2,11(16)17)8-9-14-10(15-18-9)12(3,4)5/h6-8H2,1-5H3,(H,16,17)
InChIKeySFWNCQBUTXHDFJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.80
Rot. Bonds5

About 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid

2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid (PubChem CID 43471020) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid
PubChem CID43471020
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(Cc1nc(C(C)(C)C)no1)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-6-13(7-2,11(16)17)8-9-14-10(15-18-9)12(3,4)5/h6-8H2,1-5H3,(H,16,17)
InChIKeySFWNCQBUTXHDFJ-UHFFFAOYSA-N
XLogP2.80
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1,2,4-oxadiazole-5-propanoic acid
CID 16227880
3-(3-Ethyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 25775423
3-(3-Propyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 16227959
3-(3-(Propan-2-yl)-1,2,4-oxadiazol-5-yl)propanoic acid
CID 25775425
3-(1,1-Dimethylethyl)-1,2,4-oxadiazole-5-propanoic acid
CID 33789418
3-(3-Cyclopentyl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 60922559
2,3-Dimethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392824
2-Ethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392836
2-Ethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 79952976
2,3-Dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 79953875
2-Ethyl-2-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 82008477
2,3-Dimethyl-2-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 82008478

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid (CID 43471020) is 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid is CCC(CC)(Cc1nc(C(C)(C)C)no1)C(=O)O.
What is the InChIKey of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid?
The InChIKey is SFWNCQBUTXHDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-13(7-2,11(16)17)8-9-14-10(15-18-9)12(3,4)5/h6-8H2,1-5H3,(H,16,17).
What are the key properties of 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid?
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 43471020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).