methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate

C16H20FN3O6+2 — CID 158816185

IUPACmethyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1c(C)c[n+](O)cc1F.COC(=O)c1c(C)c[n+](O)cc1N
InChIInChI=1S/C8H9FNO3.C8H10N2O3/c2*1-5-3-10(12)4-6(9)7(5)8(11)13-2/h3-4,12H,1-2H3;3-4H,1-2H3,(H2-,9,11,12)/q+1;/p+1
InChIKeyIYAHMMSOHMHBGE-UHFFFAOYSA-O
MW369.35 g/mol
LogP0.33
Rot. Bonds2

About methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate

methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate (PubChem CID 158816185) has the molecular formula C16H20FN3O6+2 and a molecular weight of 369.35 g/mol. Its IUPAC name is methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate
PubChem CID158816185
Molecular FormulaC16H20FN3O6+2
Molecular Weight369.35 g/mol
Exact Mass369.13
IUPAC Namemethyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate
SMILESCOC(=O)c1c(C)c[n+](O)cc1F.COC(=O)c1c(C)c[n+](O)cc1N
InChIInChI=1S/C8H9FNO3.C8H10N2O3/c2*1-5-3-10(12)4-6(9)7(5)8(11)13-2/h3-4,12H,1-2H3;3-4H,1-2H3,(H2-,9,11,12)/q+1;/p+1
InChIKeyIYAHMMSOHMHBGE-UHFFFAOYSA-O
XLogP0.33
TPSA126.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate?
The IUPAC name of methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate (CID 158816185) is methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate?
The canonical SMILES for methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate is COC(=O)c1c(C)c[n+](O)cc1F.COC(=O)c1c(C)c[n+](O)cc1N.
What is the InChIKey of methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate?
The InChIKey is IYAHMMSOHMHBGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9FNO3.C8H10N2O3/c2*1-5-3-10(12)4-6(9)7(5)8(11)13-2/h3-4,12H,1-2H3;3-4H,1-2H3,(H2-,9,11,12)/q+1;/p+1.
What are the key properties of methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate?
methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate has a molecular weight of 369.35 g/mol, XLogP of 0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate;methyl 3-fluoro-1-hydroxy-5-methylpyridin-1-ium-4-carboxylate is sourced from PubChem (CID 158816185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).