ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate

C8H11NO4 — CID 154091027

IUPACethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1(C)N=C(C)OC1=O
InChIInChI=1S/C8H11NO4/c1-4-12-6(10)8(3)7(11)13-5(2)9-8/h4H2,1-3H3
InChIKeyDLRAKJSNERUGLK-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.28
Rot. Bonds2

About ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate

ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate (PubChem CID 154091027) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate
PubChem CID154091027
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)C1(C)N=C(C)OC1=O
InChIInChI=1S/C8H11NO4/c1-4-12-6(10)8(3)7(11)13-5(2)9-8/h4H2,1-3H3
InChIKeyDLRAKJSNERUGLK-UHFFFAOYSA-N
XLogP0.28
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazole-4-carboxylate
CID 102179165
ethyl 4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
CID 13278104
ethyl 3,5-dimethyl-1,4,2-dioxazole-5-carboxylate
CID 102571184
ethyl 3-methylindazole-3-carboxylate
CID 121222577
benzyl 2-(4-methoxyphenyl)-4-methyl-5-oxo-1,3-oxazole-4-carboxylate
CID 132566513
ethyl 1-methyl-2-trimethylsilylcycloprop-2-ene-1-carboxylate
CID 102500497
trans-ethyl (1S,2S)-1,2-diphenyl-2-trimethylsilylcyclopropane-1-carboxylate
CID 132516898
diethyl 5-(2-ethoxyphenyl)-2-methyl-5H-1,3-oxazole-4,4-dicarboxylate
CID 11302523
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl (2S,5R)-3,6-diethoxy-5-methyl-2-propan-2-yl-2H-pyrazine-5-carboxylate
CID 15480909
diethyl 5-oxo-4,6-bis(trimethylsilyl)-1,3-dihydropentalene-2,2-dicarboxylate
CID 71603292
diethyl 6-oxooxane-3,3-dicarboxylate
CID 172560862

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate (CID 154091027) is ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate is CCOC(=O)C1(C)N=C(C)OC1=O.
What is the InChIKey of ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate?
The InChIKey is DLRAKJSNERUGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4-12-6(10)8(3)7(11)13-5(2)9-8/h4H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate?
ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate has a molecular weight of 185.18 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-oxo-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 154091027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).