4-tert-butyl-1,3-oxazole-2-carboxylic acid

C8H11NO3 — CID 105434034

IUPAC4-tert-butyl-1,3-oxazole-2-carboxylic acid
SMILESCC(C)(C)c1coc(C(=O)O)n1
InChIInChI=1S/C8H11NO3/c1-8(2,3)5-4-12-6(9-5)7(10)11/h4H,1-3H3,(H,10,11)
InChIKeyJONDHZQQGJLNKO-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.67
Rot. Bonds1

About 4-tert-butyl-1,3-oxazole-2-carboxylic acid

4-tert-butyl-1,3-oxazole-2-carboxylic acid (PubChem CID 105434034) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-tert-butyl-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1,3-oxazole-2-carboxylic acid
PubChem CID105434034
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-tert-butyl-1,3-oxazole-2-carboxylic acid
SMILESCC(C)(C)c1coc(C(=O)O)n1
InChIInChI=1S/C8H11NO3/c1-8(2,3)5-4-12-6(9-5)7(10)11/h4H,1-3H3,(H,10,11)
InChIKeyJONDHZQQGJLNKO-UHFFFAOYSA-N
XLogP1.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-1,3-oxazole-2-carboxylic acid (CID 105434034) is 4-tert-butyl-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1,3-oxazole-2-carboxylic acid is CC(C)(C)c1coc(C(=O)O)n1.
What is the InChIKey of 4-tert-butyl-1,3-oxazole-2-carboxylic acid?
The InChIKey is JONDHZQQGJLNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-8(2,3)5-4-12-6(9-5)7(10)11/h4H,1-3H3,(H,10,11).
What are the key properties of 4-tert-butyl-1,3-oxazole-2-carboxylic acid?
4-tert-butyl-1,3-oxazole-2-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 105434034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).