5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid

C13H13NO4 — CID 115111141

IUPAC5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(O)c1cccc(-c2cc(C(=O)O)no2)c1
InChIInChI=1S/C13H13NO4/c1-13(2,17)9-5-3-4-8(6-9)11-7-10(12(15)16)14-18-11/h3-7,17H,1-2H3,(H,15,16)
InChIKeyMNAAGPVCMWOYPV-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.27
Rot. Bonds3

About 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid

5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 115111141) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID115111141
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(O)c1cccc(-c2cc(C(=O)O)no2)c1
InChIInChI=1S/C13H13NO4/c1-13(2,17)9-5-3-4-8(6-9)11-7-10(12(15)16)14-18-11/h3-7,17H,1-2H3,(H,15,16)
InChIKeyMNAAGPVCMWOYPV-UHFFFAOYSA-N
XLogP2.27
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112539
5-[3-(2-hydroxypropan-2-yl)phenyl]-1-methylpyrazole-3-carboxylic acid
CID 115111390
5-[3-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111159
5-[3-(2,2,2-trifluoroethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117430489
5-[3-(triazol-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117393454
5-[3-(thietan-3-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117407262
5-[3-(1,2-dimethoxyethyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 117443882
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 1133644
ethane;1-(5-phenyl-1,2-oxazol-3-yl)ethanone
CID 145281683
5-(1-benzofuran-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117329817
5-[4-(2-methoxy-2-methylpropyl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111151
5-(3-hydroxy-4-iodophenyl)-1,2-oxazole-3-carboxylic acid
CID 155392679

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 115111141) is 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid is CC(C)(O)c1cccc(-c2cc(C(=O)O)no2)c1.
What is the InChIKey of 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is MNAAGPVCMWOYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(2,17)9-5-3-4-8(6-9)11-7-10(12(15)16)14-18-11/h3-7,17H,1-2H3,(H,15,16).
What are the key properties of 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 115111141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).