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

C13H15NO4 — CID 114372893

IUPAC4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
SMILESCc1occc1-c1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C13H15NO4/c1-7-8(5-6-17-7)11-14-10(13(2,3)4)9(18-11)12(15)16/h5-6H,1-4H3,(H,15,16)
InChIKeyLTXYGCUQRKINMZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP3.24
Rot. Bonds2

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

4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114372893) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID114372893
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid
SMILESCc1occc1-c1nc(C(C)(C)C)c(C(=O)O)o1
InChIInChI=1S/C13H15NO4/c1-7-8(5-6-17-7)11-14-10(13(2,3)4)9(18-11)12(15)16/h5-6H,1-4H3,(H,15,16)
InChIKeyLTXYGCUQRKINMZ-UHFFFAOYSA-N
XLogP3.24
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-2-(2,4-dimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372986
2-(3-bromo-2-methylphenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114372947
2-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374677
4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylic acid
CID 114372736
2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid
CID 81357944
4-tert-butyl-2-(2-ethoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 114372930
4-tert-butyl-2-methyl-1,3-oxazole-5-carboxylic acid
CID 82407333
4-tert-butyl-2-(2,4-dimethyl-1,3-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372712
4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
CID 114372944
4-tert-butyl-2-pyrazolo[1,5-a]pyridin-3-yl-1,3-oxazole-5-carboxylic acid
CID 103123520
2-(3-bromo-4-chlorophenyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 107995240
4-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 61339932

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid (CID 114372893) is 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid is Cc1occc1-c1nc(C(C)(C)C)c(C(=O)O)o1.
What is the InChIKey of 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is LTXYGCUQRKINMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7-8(5-6-17-7)11-14-10(13(2,3)4)9(18-11)12(15)16/h5-6H,1-4H3,(H,15,16).
What are the key properties of 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methylfuran-3-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114372893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).