ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate

C8H9NO4 — CID 154642732

IUPACethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1conc1CC=O
InChIInChI=1S/C8H9NO4/c1-2-12-8(11)6-5-13-9-7(6)3-4-10/h4-5H,2-3H2,1H3
InChIKeyNAEJOLCNLOWXSM-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.59
Rot. Bonds4

About ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate

ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate (PubChem CID 154642732) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate
PubChem CID154642732
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Nameethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1conc1CC=O
InChIInChI=1S/C8H9NO4/c1-2-12-8(11)6-5-13-9-7(6)3-4-10/h4-5H,2-3H2,1H3
InChIKeyNAEJOLCNLOWXSM-UHFFFAOYSA-N
XLogP0.59
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(methoxymethyl)-1,2-oxazole-4-carboxylate
CID 168845716
ethyl 3-(2-methoxyethyl)-1,2-oxazole-4-carboxylate
CID 168852129
ethyl 3-(2,2-difluoroethyl)-1,2-oxazole-4-carboxylate
CID 154642707
ethyl 3-(2-fluoropropan-2-yl)-1,2-oxazole-4-carboxylate
CID 154642728
ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
3-O-tert-butyl 4-O-ethyl 1,2-oxazole-3,4-dicarboxylate
CID 54184374
ethyl 3-(4-ethylphenyl)-1,2-oxazole-4-carboxylate
CID 867446
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 3-[(R)-hydroxy(phenyl)methyl]-1,2-oxazole-4-carboxylate
CID 125265673
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
ethyl 3-(3-cyanophenyl)-1,2-oxazole-4-carboxylate
CID 23465061
ethyl 3-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxylate
CID 23465079

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate (CID 154642732) is ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate is CCOC(=O)c1conc1CC=O.
What is the InChIKey of ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate?
The InChIKey is NAEJOLCNLOWXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-2-12-8(11)6-5-13-9-7(6)3-4-10/h4-5H,2-3H2,1H3.
What are the key properties of ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate?
ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate has a molecular weight of 183.16 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-oxoethyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 154642732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).