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

C9H11NO4 — CID 27536

IUPACethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1C(C)=O
InChIInChI=1S/C9H11NO4/c1-4-13-9(12)8-7(5(2)11)6(3)14-10-8/h4H2,1-3H3
InChIKeyKABXFHWGNZLDTD-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.36
Rot. Bonds3

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

ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 27536) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID27536
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Nameethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1C(C)=O
InChIInChI=1S/C9H11NO4/c1-4-13-9(12)8-7(5(2)11)6(3)14-10-8/h4H2,1-3H3
InChIKeyKABXFHWGNZLDTD-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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Related Compounds

Methyl 4-iodo-5-methyl-1,2-oxazole-3-carboxylate
CID 44523001
Methyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate
CID 2799417
4-(Methoxymethyl)-5-methyl-3-isoxazolecarboxylic acid
CID 16490802
3-Methyl-4-ethoxycarbonylisoxazole-5-carboxylic acid
CID 15692965
Ethyl 4-acetyl-1,2-oxazole-3-carboxylate
CID 21717656
Methyl 4-(chloromethyl)-5-methyl-1,2-oxazole-3-carboxylate
CID 50896490
Ethyl 5-cyclopropyl-4-methyl-1,2-oxazole-3-carboxylate
CID 57948858
ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 46229690
methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-5-methyl-1,2-oxazole-3-carboxylate
CID 5704063
Methyl (3,5-dimethyl-1,2-oxazol-4-yl)acetate
CID 23006335
Trimethyl 1,2-oxazole-3,4,5-tricarboxylate
CID 11637323
Ethyl 3,5-dimethylisoxazole-4-carboxylate
CID 736348

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate (CID 27536) is ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is KABXFHWGNZLDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-4-13-9(12)8-7(5(2)11)6(3)14-10-8/h4H2,1-3H3.
What are the key properties of ethyl 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-acetyl-5-methyl-1,2-oxazole-3-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 4-acetyl-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 27536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).