methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate

C15H14FNO3 — CID 18324460

IUPACmethyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(CCc2ccc(F)cc2)ccc[n+]1[O-]
InChIInChI=1S/C15H14FNO3/c1-20-15(18)14-12(3-2-10-17(14)19)7-4-11-5-8-13(16)9-6-11/h2-3,5-6,8-10H,4,7H2,1H3
InChIKeyVYAWHGVRGAOXLJ-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.03
Rot. Bonds4

About methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate

methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 18324460) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate
PubChem CID18324460
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Namemethyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC(=O)c1c(CCc2ccc(F)cc2)ccc[n+]1[O-]
InChIInChI=1S/C15H14FNO3/c1-20-15(18)14-12(3-2-10-17(14)19)7-4-11-5-8-13(16)9-6-11/h2-3,5-6,8-10H,4,7H2,1H3
InChIKeyVYAWHGVRGAOXLJ-UHFFFAOYSA-N
XLogP2.03
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', '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-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate (CID 18324460) is methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate is COC(=O)c1c(CCc2ccc(F)cc2)ccc[n+]1[O-].
What is the InChIKey of methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is VYAWHGVRGAOXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c1-20-15(18)14-12(3-2-10-17(14)19)7-4-11-5-8-13(16)9-6-11/h2-3,5-6,8-10H,4,7H2,1H3.
What are the key properties of methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate?
methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 275.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenyl)ethyl]-1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 18324460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).