diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate

C11H15NO5 — CID 79460234

IUPACdiethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1cnoc1)C(=O)OCC
InChIInChI=1S/C11H15NO5/c1-3-15-10(13)9(11(14)16-4-2)5-8-6-12-17-7-8/h6-7,9H,3-5H2,1-2H3
InChIKeyTWEWOVKKZGFMNH-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.96
Rot. Bonds6

About diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate

diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate (PubChem CID 79460234) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate
PubChem CID79460234
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namediethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate
SMILESCCOC(=O)C(Cc1cnoc1)C(=O)OCC
InChIInChI=1S/C11H15NO5/c1-3-15-10(13)9(11(14)16-4-2)5-8-6-12-17-7-8/h6-7,9H,3-5H2,1-2H3
InChIKeyTWEWOVKKZGFMNH-UHFFFAOYSA-N
XLogP0.96
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[1,2-oxazol-4-ylmethyl(propyl)amino]acetate
CID 55207786
ethyl 2-amino-3-(1,2-oxazol-4-yl)propanoate;ethyl 2-(benzhydrylideneamino)-3-(1,2-oxazol-4-yl)propanoate;hydrochloride
CID 157201126
diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
diethyl 2-[(2-amino-1,3-thiazol-5-yl)methyl]propanedioate
CID 54568864
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate
CID 171896770
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
ethyl 2-[[4-(ethoxymethyl)phenyl]methyl]-3-oxobutanoate
CID 14615232
diethyl 2-[(3-fluoro-4-hydroxyphenyl)methyl]propanedioate
CID 71321162

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate (CID 79460234) is diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate is CCOC(=O)C(Cc1cnoc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate?
The InChIKey is TWEWOVKKZGFMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-3-15-10(13)9(11(14)16-4-2)5-8-6-12-17-7-8/h6-7,9H,3-5H2,1-2H3.
What are the key properties of diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate?
diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate has a molecular weight of 241.24 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,2-oxazol-4-ylmethyl)propanedioate is sourced from PubChem (CID 79460234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).