2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid

C11H19N3O3 — CID 116799727

IUPAC2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc(N(C)C)no1)C(=O)O
InChIInChI=1S/C11H19N3O3/c1-7(2)11(3,9(15)16)6-8-12-10(13-17-8)14(4)5/h7H,6H2,1-5H3,(H,15,16)
InChIKeyQXUUURYEBPRGLC-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.42
Rot. Bonds5

About 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid

2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid (PubChem CID 116799727) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
PubChem CID116799727
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
SMILESCC(C)C(C)(Cc1nc(N(C)C)no1)C(=O)O
InChIInChI=1S/C11H19N3O3/c1-7(2)11(3,9(15)16)6-8-12-10(13-17-8)14(4)5/h7H,6H2,1-5H3,(H,15,16)
InChIKeyQXUUURYEBPRGLC-UHFFFAOYSA-N
XLogP1.42
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-Dimethyl-2-[[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 61392824
2,3-Dimethyl-2-[[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 79953875
2,3-Dimethyl-2-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 82008478
2-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid
CID 43471020
2-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 43471021
2-[[3-[2-(Diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-ethylbutanoic acid
CID 43471037
2-[[3-[2-(Diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
CID 43471038
2-Ethyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 43471062
2,3-Dimethyl-2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 43471063
2-[(3-Cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2-ethylbutanoic acid
CID 43471072
2-[(3-Cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dimethylbutanoic acid
CID 43471073
2-Ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butanoic acid
CID 43471079

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid (CID 116799727) is 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid is CC(C)C(C)(Cc1nc(N(C)C)no1)C(=O)O.
What is the InChIKey of 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The InChIKey is QXUUURYEBPRGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-7(2)11(3,9(15)16)6-8-12-10(13-17-8)14(4)5/h7H,6H2,1-5H3,(H,15,16).
What are the key properties of 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 116799727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).