3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

C13H20N2O4 — CID 116743936

IUPAC3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(C)(OC)c1noc(C2C(C(=O)O)C2(C)C)n1
InChIInChI=1S/C13H20N2O4/c1-6-13(4,18-5)11-14-9(19-15-11)7-8(10(16)17)12(7,2)3/h7-8H,6H2,1-5H3,(H,16,17)
InChIKeyCEZTXVAOXWGPIT-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.17
Rot. Bonds5

About 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 116743936) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID116743936
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCC(C)(OC)c1noc(C2C(C(=O)O)C2(C)C)n1
InChIInChI=1S/C13H20N2O4/c1-6-13(4,18-5)11-14-9(19-15-11)7-8(10(16)17)12(7,2)3/h7-8H,6H2,1-5H3,(H,16,17)
InChIKeyCEZTXVAOXWGPIT-UHFFFAOYSA-N
XLogP2.17
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 116743936) is 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is CCC(C)(OC)c1noc(C2C(C(=O)O)C2(C)C)n1.
What is the InChIKey of 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CEZTXVAOXWGPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-6-13(4,18-5)11-14-9(19-15-11)7-8(10(16)17)12(7,2)3/h7-8H,6H2,1-5H3,(H,16,17).
What are the key properties of 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 268.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 116743936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).