5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid

C8H13N3O3 — CID 112631791

IUPAC5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCC(C)(CN)c1nc(C(=O)O)no1
InChIInChI=1S/C8H13N3O3/c1-3-8(2,4-9)7-10-5(6(12)13)11-14-7/h3-4,9H2,1-2H3,(H,12,13)
InChIKeyZPTHMIWFAFDXKV-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.39
Rot. Bonds4

About 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid

5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 112631791) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID112631791
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCCC(C)(CN)c1nc(C(=O)O)no1
InChIInChI=1S/C8H13N3O3/c1-3-8(2,4-9)7-10-5(6(12)13)11-14-7/h3-4,9H2,1-2H3,(H,12,13)
InChIKeyZPTHMIWFAFDXKV-UHFFFAOYSA-N
XLogP0.39
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
CID 19786334
5-(2-amino-1,1-difluoroethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 130600729
sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
CID 169410143
potassium;5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid;hydride
CID 175462514
5-(1-amino-1-cyclopropylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632024
2-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 102926485
5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112603813
5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 106526618
2-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 116743682
5-(2-aminopropan-2-yl)-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791094
5-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55252728
5-[3-(2-aminoethyl)-4-methylpentyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112631943

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid (CID 112631791) is 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid is CCC(C)(CN)c1nc(C(=O)O)no1.
What is the InChIKey of 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is ZPTHMIWFAFDXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-3-8(2,4-9)7-10-5(6(12)13)11-14-7/h3-4,9H2,1-2H3,(H,12,13).
What are the key properties of 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 112631791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).