5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid

C13H9NO6 — CID 18548731

IUPAC5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)CC(=O)c1cccc(-c2ocnc2C(=O)O)c1
InChIInChI=1S/C13H9NO6/c15-9(5-10(16)17)7-2-1-3-8(4-7)12-11(13(18)19)14-6-20-12/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyDYIXTNBDZKXEKA-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.70
Rot. Bonds5

About 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid

5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 18548731) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid
PubChem CID18548731
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)CC(=O)c1cccc(-c2ocnc2C(=O)O)c1
InChIInChI=1S/C13H9NO6/c15-9(5-10(16)17)7-2-1-3-8(4-7)12-11(13(18)19)14-6-20-12/h1-4,6H,5H2,(H,16,17)(H,18,19)
InChIKeyDYIXTNBDZKXEKA-UHFFFAOYSA-N
XLogP1.70
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[3-(hydroxymethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 66928357
5-(3-propoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 62919017
5-pyridin-3-yl-1,3-oxazole-4-carboxylic acid
CID 28875589
3-oxo-3-(3-pyridazin-4-ylphenyl)propanoic acid
CID 22317542
5-(3-carbamoylphenyl)-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 57394802
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
CID 66929366
CID 66929366
3-[3-[6-(dimethylamino)-3-pyridinyl]phenyl]-3-oxopropanoic acid
CID 22317119
5-phenyl-1,3-oxazole-4-carboxylate
CID 6932039
3-[3-(6-methoxypyridazin-3-yl)phenyl]-3-oxopropanoic acid
CID 22317204
5-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 2739761
2-[(5-phenyl-1,3-oxazole-4-carbonyl)amino]ethylcarbamic acid
CID 67884067

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid (CID 18548731) is 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid is O=C(O)CC(=O)c1cccc(-c2ocnc2C(=O)O)c1.
What is the InChIKey of 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is DYIXTNBDZKXEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c15-9(5-10(16)17)7-2-1-3-8(4-7)12-11(13(18)19)14-6-20-12/h1-4,6H,5H2,(H,16,17)(H,18,19).
What are the key properties of 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid?
5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 275.22 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-carboxyacetyl)phenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 18548731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).