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

C15H27N3O3 — CID 43471038

IUPAC2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
SMILESCCN(CC)CCc1noc(CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C15H27N3O3/c1-6-18(7-2)9-8-12-16-13(21-17-12)10-15(5,11(3)4)14(19)20/h11H,6-10H2,1-5H3,(H,19,20)
InChIKeyJZJFJUBJULAJPS-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.24
Rot. Bonds9

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

2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid (PubChem CID 43471038) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
PubChem CID43471038
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
SMILESCCN(CC)CCc1noc(CC(C)(C(=O)O)C(C)C)n1
InChIInChI=1S/C15H27N3O3/c1-6-18(7-2)9-8-12-16-13(21-17-12)10-15(5,11(3)4)14(19)20/h11H,6-10H2,1-5H3,(H,19,20)
InChIKeyJZJFJUBJULAJPS-UHFFFAOYSA-N
XLogP2.24
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.24
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-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
2-[[3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid
CID 103146489
3-[3-(1-Methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343104
3-[3-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343199
3-[3-(1-Methylpiperidin-3-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343383
1-[3-(3-Methyl-1,2,4-oxadiazol-5-yl)cyclobutyl]piperidine-4-carboxylic acid
CID 69276422
(3R)-6-(1-tert-butylcyclohexyl)-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 69429601

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The IUPAC name of 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid (CID 43471038) is 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid is CCN(CC)CCc1noc(CC(C)(C(=O)O)C(C)C)n1.
What is the InChIKey of 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
The InChIKey is JZJFJUBJULAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-6-18(7-2)9-8-12-16-13(21-17-12)10-15(5,11(3)4)14(19)20/h11H,6-10H2,1-5H3,(H,19,20).
What are the key properties of 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid?
2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid has a molecular weight of 297.40 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 43471038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).