[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C16H15FN2O4 — CID 9346520

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H15FN2O4/c1-18(10-13-4-2-3-5-14(13)17)15(20)11-23-16(21)12-6-8-19(22)9-7-12/h2-9H,10-11H2,1H3
InChIKeyWEFBYLSNJYQJQR-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.27
Rot. Bonds5

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 9346520) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID9346520
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCN(Cc1ccccc1F)C(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C16H15FN2O4/c1-18(10-13-4-2-3-5-14(13)17)15(20)11-23-16(21)12-6-8-19(22)9-7-12/h2-9H,10-11H2,1H3
InChIKeyWEFBYLSNJYQJQR-UHFFFAOYSA-N
XLogP1.27
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8845273
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 55401198
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346463
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 55459905
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807880
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 55401370
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8563364
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] cyclopropanecarboxylate
CID 55401435
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] benzoate
CID 55319343
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 55398107
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methyl-5-sulfamoylbenzoate
CID 43033076
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 55397394

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 9346520) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CN(Cc1ccccc1F)C(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is WEFBYLSNJYQJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-18(10-13-4-2-3-5-14(13)17)15(20)11-23-16(21)12-6-8-19(22)9-7-12/h2-9H,10-11H2,1H3.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 9346520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).