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

C8H11NO3 — CID 54595047

IUPAC3-butan-2-yl-1,2-oxazole-5-carboxylic acid
SMILESCCC(C)c1cc(C(=O)O)on1
InChIInChI=1S/C8H11NO3/c1-3-5(2)6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyXNHGJVDXVQTJQZ-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.89
Rot. Bonds3

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

3-butan-2-yl-1,2-oxazole-5-carboxylic acid (PubChem CID 54595047) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-butan-2-yl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-1,2-oxazole-5-carboxylic acid
PubChem CID54595047
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-butan-2-yl-1,2-oxazole-5-carboxylic acid
SMILESCCC(C)c1cc(C(=O)O)on1
InChIInChI=1S/C8H11NO3/c1-3-5(2)6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyXNHGJVDXVQTJQZ-UHFFFAOYSA-N
XLogP1.89
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-butan-2-yl-1,2-oxazole-5-carboxylic acid (CID 54595047) is 3-butan-2-yl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-1,2-oxazole-5-carboxylic acid is CCC(C)c1cc(C(=O)O)on1.
What is the InChIKey of 3-butan-2-yl-1,2-oxazole-5-carboxylic acid?
The InChIKey is XNHGJVDXVQTJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-5(2)6-4-7(8(10)11)12-9-6/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-butan-2-yl-1,2-oxazole-5-carboxylic acid?
3-butan-2-yl-1,2-oxazole-5-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 54595047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).