5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid

C8H12N2O4 — CID 112603813

IUPAC5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(C)(C)OCc1nc(C(=O)O)no1
InChIInChI=1S/C8H12N2O4/c1-8(2,3)13-4-5-9-6(7(11)12)10-14-5/h4H2,1-3H3,(H,11,12)
InChIKeyWUEXHSLOXFBELV-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.08
Rot. Bonds3

About 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid

5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 112603813) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID112603813
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Name5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(C)(C)OCc1nc(C(=O)O)no1
InChIInChI=1S/C8H12N2O4/c1-8(2,3)13-4-5-9-6(7(11)12)10-14-5/h4H2,1-3H3,(H,11,12)
InChIKeyWUEXHSLOXFBELV-UHFFFAOYSA-N
XLogP1.08
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(methylaminomethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 55252728
5-(2-ethoxyethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382755
5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
CID 19786334
5-heptyl-1,2,4-oxadiazole-3-carboxylic acid
CID 63448668
5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 106526618
5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 103211864
sodium 5-tert-butyl-1,2,4-oxadiazole-3-carboxylic acid
CID 169410143
5-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 115079120
2-[(2-methylpropan-2-yl)oxymethyl]-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373124
4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxymethyl]-1,3-oxazole-5-carboxylic acid
CID 103198954
5-[2-(propan-2-ylamino)ethyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 112631921
5-(1-amino-2-methylbutan-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631791

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 112603813) is 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid is CC(C)(C)OCc1nc(C(=O)O)no1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is WUEXHSLOXFBELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-8(2,3)13-4-5-9-6(7(11)12)10-14-5/h4H2,1-3H3,(H,11,12).
What are the key properties of 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid?
5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 112603813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).