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

C12H14N2O4 — CID 114372944

IUPAC4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
SMILESCc1cc(-c2nc(C(C)(C)C)c(C(=O)O)o2)on1
InChIInChI=1S/C12H14N2O4/c1-6-5-7(18-14-6)10-13-9(12(2,3)4)8(17-10)11(15)16/h5H,1-4H3,(H,15,16)
InChIKeyYBQMDZQRIYTXTO-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.63
Rot. Bonds2

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

4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114372944) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID114372944
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid
SMILESCc1cc(-c2nc(C(C)(C)C)c(C(=O)O)o2)on1
InChIInChI=1S/C12H14N2O4/c1-6-5-7(18-14-6)10-13-9(12(2,3)4)8(17-10)11(15)16/h5H,1-4H3,(H,15,16)
InChIKeyYBQMDZQRIYTXTO-UHFFFAOYSA-N
XLogP2.63
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid (CID 114372944) is 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid is Cc1cc(-c2nc(C(C)(C)C)c(C(=O)O)o2)on1.
What is the InChIKey of 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is YBQMDZQRIYTXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-6-5-7(18-14-6)10-13-9(12(2,3)4)8(17-10)11(15)16/h5H,1-4H3,(H,15,16).
What are the key properties of 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(3-methyl-1,2-oxazol-5-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114372944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).