ethyl 5-acetyl-1,2-oxazole-3-carboxylate

C8H9NO4 — CID 2736353

IUPACethyl 5-acetyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)on1
InChIInChI=1S/C8H9NO4/c1-3-12-8(11)6-4-7(5(2)10)13-9-6/h4H,3H2,1-2H3
InChIKeyWHZRTVZOVQOWLG-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.05
Rot. Bonds3

About ethyl 5-acetyl-1,2-oxazole-3-carboxylate

ethyl 5-acetyl-1,2-oxazole-3-carboxylate (PubChem CID 2736353) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is ethyl 5-acetyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-1,2-oxazole-3-carboxylate
PubChem CID2736353
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Nameethyl 5-acetyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)=O)on1
InChIInChI=1S/C8H9NO4/c1-3-12-8(11)6-4-7(5(2)10)13-9-6/h4H,3H2,1-2H3
InChIKeyWHZRTVZOVQOWLG-UHFFFAOYSA-N
XLogP1.05
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-1,2-oxazole-3-carboxylate (CID 2736353) is ethyl 5-acetyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(C)=O)on1.
What is the InChIKey of ethyl 5-acetyl-1,2-oxazole-3-carboxylate?
The InChIKey is WHZRTVZOVQOWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-3-12-8(11)6-4-7(5(2)10)13-9-6/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-acetyl-1,2-oxazole-3-carboxylate?
ethyl 5-acetyl-1,2-oxazole-3-carboxylate has a molecular weight of 183.16 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 2736353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).