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

C13H13NO4 — CID 115112539

IUPAC3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(O)c1cccc(-c2cc(C(=O)O)on2)c1
InChIInChI=1S/C13H13NO4/c1-13(2,17)9-5-3-4-8(6-9)10-7-11(12(15)16)18-14-10/h3-7,17H,1-2H3,(H,15,16)
InChIKeyLEKZMBOBBXPRFA-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.27
Rot. Bonds3

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

3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 115112539) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID115112539
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(O)c1cccc(-c2cc(C(=O)O)on2)c1
InChIInChI=1S/C13H13NO4/c1-13(2,17)9-5-3-4-8(6-9)10-7-11(12(15)16)18-14-10/h3-7,17H,1-2H3,(H,15,16)
InChIKeyLEKZMBOBBXPRFA-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

5-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-3-carboxylic acid
CID 115111141
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117489516
3-[3-(difluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115527352
3-[3-(1-methylpiperidin-4-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117461860
3-[3-[methyl(methylsulfonyl)amino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117477482
3-[3-(1-methoxycyclopropyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112561
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112565
3-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112585
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(dimethylamino)-1-[3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]prop-2-en-1-one
CID 2745740

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 115112539) is 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid is CC(C)(O)c1cccc(-c2cc(C(=O)O)on2)c1.
What is the InChIKey of 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is LEKZMBOBBXPRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(2,17)9-5-3-4-8(6-9)10-7-11(12(15)16)18-14-10/h3-7,17H,1-2H3,(H,15,16).
What are the key properties of 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-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 3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 115112539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).