4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid

C13H21NO3 — CID 114372866

IUPAC4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)C(C)c1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-7(2)8(3)11-14-10(13(4,5)6)9(17-11)12(15)16/h7-8H,1-6H3,(H,15,16)
InChIKeyMXGUBYXIVIJLRR-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.43
Rot. Bonds3

About 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid

4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114372866) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID114372866
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)C(C)c1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-7(2)8(3)11-14-10(13(4,5)6)9(17-11)12(15)16/h7-8H,1-6H3,(H,15,16)
InChIKeyMXGUBYXIVIJLRR-UHFFFAOYSA-N
XLogP3.43
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylbutan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103199394
4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid
CID 82407333
4-tert-butyl-2-(2,4,4-trimethylpentyl)-1,3-oxazole-5-carboxylic acid
CID 114373050
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid
CID 114373081
methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate
CID 114370859
4-tert-butyl-2-(2,4-dimethyl-1,3-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372712
dimethyl 2-(3-methylbutan-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953728
2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 114247148
4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid
CID 114372736
4-tert-butyl-2-(3-methoxypropyl)-1,3-oxazole-5-carboxylic acid
CID 114372698
4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372944
4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
CID 114372893

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid (CID 114372866) is 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid is CC(C)C(C)c1nc(C(C)(C)C)c(C(=O)O)o1.
What is the InChIKey of 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is MXGUBYXIVIJLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-7(2)8(3)11-14-10(13(4,5)6)9(17-11)12(15)16/h7-8H,1-6H3,(H,15,16).
What are the key properties of 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114372866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).