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

C8H10N2O3 — CID 163648530

IUPACethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(/C=N/C)n1
InChIInChI=1S/C8H10N2O3/c1-3-12-8(11)6-5-13-7(10-6)4-9-2/h4-5H,3H2,1-2H3/b9-4+
InChIKeyIKGSEBASWIVJQX-RUDMXATFSA-N
MW182.18 g/mol
LogP0.90
Rot. Bonds3

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

ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate (PubChem CID 163648530) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate
PubChem CID163648530
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Nameethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate
SMILESCCOC(=O)c1coc(/C=N/C)n1
InChIInChI=1S/C8H10N2O3/c1-3-12-8(11)6-5-13-7(10-6)4-9-2/h4-5H,3H2,1-2H3/b9-4+
InChIKeyIKGSEBASWIVJQX-RUDMXATFSA-N
XLogP0.90
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-2-ethoxyethenyl]-1,3-oxazole-4-carboxylate
CID 15128948
ethyl 2-[(E)-but-2-en-2-yl]-1,3-oxazole-4-carboxylate
CID 25215536
ethyl 2-methylsulfonyl-1,3-oxazole-4-carboxylate
CID 151928550
ethyl 2-(3-methylbut-2-enylamino)-1,3-oxazole-4-carboxylate
CID 106189842
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-oxazole-4-carboxylate
CID 114008821
ethyl 2-(4-fluoroanilino)-1,3-oxazole-4-carboxylate
CID 113377091
ethyl 2-[3-(2-methoxyethoxy)propoxy]-1,3-oxazole-4-carboxylate
CID 103401572
ethyl 2-(5-methylthiophen-2-yl)-1,3-oxazole-4-carboxylate
CID 171366901
ethyl 2-(5-methyl-1,2,4-oxadiazol-3-yl)-1,3-oxazole-4-carboxylate
CID 71289099
ethyl 5-deuterio-2-methyl-1,3-oxazole-4-carboxylate
CID 59316824
ethyl 2-(2-butoxyethylamino)-1,3-oxazole-4-carboxylate
CID 113377237
ethyl 2-(3,3-dimethylbutan-2-ylamino)-1,3-oxazole-4-carboxylate
CID 104828592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate?
The IUPAC name of ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate (CID 163648530) is ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate is CCOC(=O)c1coc(/C=N/C)n1.
What is the InChIKey of ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate?
The InChIKey is IKGSEBASWIVJQX-RUDMXATFSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-3-12-8(11)6-5-13-7(10-6)4-9-2/h4-5H,3H2,1-2H3/b9-4+.
What are the key properties of ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate?
ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate has a molecular weight of 182.18 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 163648530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).