3-propan-2-yl-1,2-oxazole-5-carboxylic acid

C7H9NO3 — CID 654542

IUPAC3-propan-2-yl-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)on1
InChIInChI=1S/C7H9NO3/c1-4(2)5-3-6(7(9)10)11-8-5/h3-4H,1-2H3,(H,9,10)
InChIKeyGYOKWSOCMUDVGN-UHFFFAOYSA-N
MW155.15 g/mol
LogP1.50
Rot. Bonds2

About 3-propan-2-yl-1,2-oxazole-5-carboxylic acid

3-propan-2-yl-1,2-oxazole-5-carboxylic acid (PubChem CID 654542) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 3-propan-2-yl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1,2-oxazole-5-carboxylic acid
PubChem CID654542
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name3-propan-2-yl-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)on1
InChIInChI=1S/C7H9NO3/c1-4(2)5-3-6(7(9)10)11-8-5/h3-4H,1-2H3,(H,9,10)
InChIKeyGYOKWSOCMUDVGN-UHFFFAOYSA-N
XLogP1.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1,2-oxazole-5-carboxylic acid (CID 654542) is 3-propan-2-yl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1,2-oxazole-5-carboxylic acid is CC(C)c1cc(C(=O)O)on1.
What is the InChIKey of 3-propan-2-yl-1,2-oxazole-5-carboxylic acid?
The InChIKey is GYOKWSOCMUDVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-4(2)5-3-6(7(9)10)11-8-5/h3-4H,1-2H3,(H,9,10).
What are the key properties of 3-propan-2-yl-1,2-oxazole-5-carboxylic acid?
3-propan-2-yl-1,2-oxazole-5-carboxylic acid has a molecular weight of 155.15 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 654542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).