ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

C8H13NO5 — CID 102432390

IUPACethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])OC(OCC)C1
InChIInChI=1S/C8H13NO5/c1-3-12-7-5-6(9(11)14-7)8(10)13-4-2/h7H,3-5H2,1-2H3
InChIKeyCLYQHPOPDOEHNF-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.20
Rot. Bonds4

About ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate

ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (PubChem CID 102432390) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
PubChem CID102432390
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
SMILESCCOC(=O)C1=[N+]([O-])OC(OCC)C1
InChIInChI=1S/C8H13NO5/c1-3-12-7-5-6(9(11)14-7)8(10)13-4-2/h7H,3-5H2,1-2H3
InChIKeyCLYQHPOPDOEHNF-UHFFFAOYSA-N
XLogP0.20
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4R)-4-hydroxy-2-oxido-1-oxa-2-azoniaspiro[4.5]dec-2-ene-3-carboxylate
CID 15701750
ethyl 4-[tert-butyl(dimethyl)silyl]oxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 101451880
ethyl (3aS,6aS)-2,6a-dimethyl-5-oxo-3a,4-dihydrofuro[2,3-b]furan-3-carboxylate
CID 15175283
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036
ethyl 4-hydroxy-2-oxido-5-phenyl-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate
CID 134905535
methyl 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylate
CID 10398480
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
CID 67159177
diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
CID 14200253
ethyl 2-(carbamoylamino)-5-methyl-2,3-dihydrofuran-4-carboxylate
CID 102414686
tetraethyl (1S,4R,7S,10R)-13,14-dioxapentacyclo[8.2.1.14,7.02,9.03,8]tetradeca-5,11-diene-5,6,11,12-tetracarboxylate
CID 71658179

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The IUPAC name of ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate (CID 102432390) is ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is CCOC(=O)C1=[N+]([O-])OC(OCC)C1.
What is the InChIKey of ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
The InChIKey is CLYQHPOPDOEHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-12-7-5-6(9(11)14-7)8(10)13-4-2/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate?
ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate has a molecular weight of 203.19 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-3-carboxylate is sourced from PubChem (CID 102432390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).