4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid

C8H9NO4 — CID 82407405

IUPAC4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid
SMILESCc1cnc(CCC(=O)C(=O)O)o1
InChIInChI=1S/C8H9NO4/c1-5-4-9-7(13-5)3-2-6(10)8(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyKAGHBIQUHJNQST-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.57
Rot. Bonds4

About 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid

4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid (PubChem CID 82407405) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid
PubChem CID82407405
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid
SMILESCc1cnc(CCC(=O)C(=O)O)o1
InChIInChI=1S/C8H9NO4/c1-5-4-9-7(13-5)3-2-6(10)8(11)12/h4H,2-3H2,1H3,(H,11,12)
InChIKeyKAGHBIQUHJNQST-UHFFFAOYSA-N
XLogP0.57
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]-1,3-oxazole
CID 148627248
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]acetic acid
CID 106372016
(5-methyl-1,3-oxazol-2-yl)methyl acetate
CID 53488039
1-(5-methyl-1,3-oxazol-2-yl)-5-phenoxypentan-2-one
CID 158824596
3-(5-ethyl-1,3-oxazol-2-yl)propanoic acid
CID 84653363
5-(5-methyl-1,3-oxazol-2-yl)pentanal
CID 166976909
2-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]acetic acid
CID 106374600
3-(methylamino)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]propanamide
CID 106371442
3-(5-propyl-1,3-oxazol-2-yl)propanoic acid
CID 115016405
N-[2-[2-(5-methyl-1,3-oxazol-2-yl)ethylamino]-2-oxoethyl]benzamide
CID 110660518
2-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]butanoic acid
CID 106371994
1-ethyl-3-[(5-methyl-1,3-oxazol-2-yl)methyl]urea
CID 103738715

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid?
The IUPAC name of 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid (CID 82407405) is 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid.
What is the SMILES notation for 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid?
The canonical SMILES for 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid is Cc1cnc(CCC(=O)C(=O)O)o1.
What is the InChIKey of 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid?
The InChIKey is KAGHBIQUHJNQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-5-4-9-7(13-5)3-2-6(10)8(11)12/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid?
4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid has a molecular weight of 183.16 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-oxazol-2-yl)-2-oxobutanoic acid is sourced from PubChem (CID 82407405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).