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

C13H15NO4 — CID 102355560

IUPACmethyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
SMILESCOC(=O)C1(C)CC(Cc2ccccc2)=[N+]([O-])O1
InChIInChI=1S/C13H15NO4/c1-13(12(15)17-2)9-11(14(16)18-13)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyUYUUNOXUQBAZFE-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.45
Rot. Bonds3

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

methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate (PubChem CID 102355560) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
PubChem CID102355560
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate
SMILESCOC(=O)C1(C)CC(Cc2ccccc2)=[N+]([O-])O1
InChIInChI=1S/C13H15NO4/c1-13(12(15)17-2)9-11(14(16)18-13)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyUYUUNOXUQBAZFE-UHFFFAOYSA-N
XLogP1.45
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate?
The IUPAC name of methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate (CID 102355560) is methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate is COC(=O)C1(C)CC(Cc2ccccc2)=[N+]([O-])O1.
What is the InChIKey of methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate?
The InChIKey is UYUUNOXUQBAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(12(15)17-2)9-11(14(16)18-13)8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate?
methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5-methyl-2-oxido-4H-1,2-oxazol-2-ium-5-carboxylate is sourced from PubChem (CID 102355560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).