ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate

C9H11NO4 — CID 3596327

IUPACethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1C(C)=O
InChIInChI=1S/C9H11NO4/c1-4-13-9(12)7-5(2)10-14-8(7)6(3)11/h4H2,1-3H3
InChIKeyMPDKUFZYJWTWJE-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.36
Rot. Bonds3

About ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate

ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate (PubChem CID 3596327) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate
PubChem CID3596327
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Nameethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(C)noc1C(C)=O
InChIInChI=1S/C9H11NO4/c1-4-13-9(12)7-5(2)10-14-8(7)6(3)11/h4H2,1-3H3
InChIKeyMPDKUFZYJWTWJE-UHFFFAOYSA-N
XLogP1.36
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate (CID 3596327) is ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(C)noc1C(C)=O.
What is the InChIKey of ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is MPDKUFZYJWTWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-13-9(12)7-5(2)10-14-8(7)6(3)11/h4H2,1-3H3.
What are the key properties of ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate?
ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 197.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-3-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3596327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).