2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid

C8H9NO5 — CID 162373151

IUPAC2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid
SMILESCc1noc(C)c1C(C(=O)O)C(=O)O
InChIInChI=1S/C8H9NO5/c1-3-5(4(2)14-9-3)6(7(10)11)8(12)13/h6H,1-2H3,(H,10,11)(H,12,13)
InChIKeyWRXCBDQHBAXYIX-UHFFFAOYSA-N
MW199.16 g/mol
LogP0.54
Rot. Bonds3

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid

2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid (PubChem CID 162373151) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid
PubChem CID162373151
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid
SMILESCc1noc(C)c1C(C(=O)O)C(=O)O
InChIInChI=1S/C8H9NO5/c1-3-5(4(2)14-9-3)6(7(10)11)8(12)13/h6H,1-2H3,(H,10,11)(H,12,13)
InChIKeyWRXCBDQHBAXYIX-UHFFFAOYSA-N
XLogP0.54
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid
CID 82398410
2-(3,5-dimethyl-1,2-oxazol-4-yl)butanoic acid
CID 47003039
methyl 2-amino-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 131448183
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylurea
CID 115626660
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
CID 116537298
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,2-difluoroacetamide
CID 103515802
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]acetic acid
CID 79242440
2-(3,5-dimethyl-1,2-oxazol-4-yl)-2-morpholin-4-ylacetamide
CID 90219915
(2R)-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828295
1-(3,5-dimethyl-1,2-oxazol-4-yl)prop-2-yn-1-ol
CID 86720328
(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine;hydrochloride
CID 127263741

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid?
The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid (CID 162373151) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid?
The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid is Cc1noc(C)c1C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid?
The InChIKey is WRXCBDQHBAXYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-3-5(4(2)14-9-3)6(7(10)11)8(12)13/h6H,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid?
2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid has a molecular weight of 199.16 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)propanedioic acid is sourced from PubChem (CID 162373151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).