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

C16H15FN2O4 — CID 8791703

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C16H15FN2O4/c17-14-3-1-12(2-4-14)5-8-18-15(20)11-23-16(21)13-6-9-19(22)10-7-13/h1-4,6-7,9-10H,5,8,11H2,(H,18,20)
InChIKeyFYPMEJDHRVVVPT-UHFFFAOYSA-N
MW318.30 g/mol
LogP0.97
Rot. Bonds6

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

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8791703) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8791703
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(COC(=O)c1cc[n+]([O-])cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C16H15FN2O4/c17-14-3-1-12(2-4-14)5-8-18-15(20)11-23-16(21)13-6-9-19(22)10-7-13/h1-4,6-7,9-10H,5,8,11H2,(H,18,20)
InChIKeyFYPMEJDHRVVVPT-UHFFFAOYSA-N
XLogP0.97
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 50.97
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-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610
[2-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834059
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2554943
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2364423
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2357999
[2-(benzylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834058
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 7863944
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42967803
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722923
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 2-phenylbenzoate
CID 7229070

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8791703) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(COC(=O)c1cc[n+]([O-])cc1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is FYPMEJDHRVVVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c17-14-3-1-12(2-4-14)5-8-18-15(20)11-23-16(21)13-6-9-19(22)10-7-13/h1-4,6-7,9-10H,5,8,11H2,(H,18,20).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 318.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8791703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).