[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C15H14N2O4 — CID 7834058

IUPAC[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)NCc1ccccc1
InChIInChI=1S/C15H14N2O4/c18-14(16-10-12-4-2-1-3-5-12)11-21-15(19)13-6-8-17(20)9-7-13/h1-9H,10-11H2,(H,16,18)
InChIKeyZEAJBFSKVMBXIQ-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.79
Rot. Bonds5

About [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7834058) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7834058
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)NCc1ccccc1
InChIInChI=1S/C15H14N2O4/c18-14(16-10-12-4-2-1-3-5-12)11-21-15(19)13-6-8-17(20)9-7-13/h1-9H,10-11H2,(H,16,18)
InChIKeyZEAJBFSKVMBXIQ-UHFFFAOYSA-N
XLogP0.79
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.79
H-Bond Donors ≤ 51
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-methylphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346662
[2-(benzylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538376
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
[2-(benzylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8538197
[2-(benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791703
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858
[2-oxo-2-(2-phenylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791870
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346632
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346853
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7834058) is [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is ZEAJBFSKVMBXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c18-14(16-10-12-4-2-1-3-5-12)11-21-15(19)13-6-8-17(20)9-7-13/h1-9H,10-11H2,(H,16,18).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7834058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).