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

C6H9NO4 — CID 71439141

IUPACmethyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate
SMILESCOC(=O)C1CC(C)=[N+]([O-])O1
InChIInChI=1S/C6H9NO4/c1-4-3-5(6(8)10-2)11-7(4)9/h5H,3H2,1-2H3
InChIKeyQSKYBWFMNANCCT-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.17
Rot. Bonds1

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

methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate (PubChem CID 71439141) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate
PubChem CID71439141
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namemethyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate
SMILESCOC(=O)C1CC(C)=[N+]([O-])O1
InChIInChI=1S/C6H9NO4/c1-4-3-5(6(8)10-2)11-7(4)9/h5H,3H2,1-2H3
InChIKeyQSKYBWFMNANCCT-UHFFFAOYSA-N
XLogP-0.17
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 5-oxooxolane-2-carboxylate
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dimethyl (2R,6S)-4-hydroxyoxane-2,6-dicarboxylate
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hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
methyl 3-(4-methylphenyl)sulfonyl-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 175653410
methyl (2R,4R)-2-methyl-2-(2-methylphenyl)-1,3-dioxolane-4-carboxylate
CID 175000111
methyl 3,7-dioxabicyclo[4.1.0]heptane-4-carboxylate
CID 58683503
CID 89108103
CID 89108103
methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 146171375

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate?
The IUPAC name of methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate (CID 71439141) is methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate?
The canonical SMILES for methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate is COC(=O)C1CC(C)=[N+]([O-])O1.
What is the InChIKey of methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate?
The InChIKey is QSKYBWFMNANCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4-3-5(6(8)10-2)11-7(4)9/h5H,3H2,1-2H3.
What are the key properties of methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate?
methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate has a molecular weight of 159.14 g/mol, XLogP of -0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-carboxylate is sourced from PubChem (CID 71439141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).