methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate

C17H19FN3O2+ — CID 7037118

IUPACmethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[nH+]c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O2/c1-23-17(22)15-3-2-8-19-16(15)21-11-9-20(10-12-21)14-6-4-13(18)5-7-14/h2-8H,9-12H2,1H3/p+1
InChIKeyOAQIIXBUMGTSAT-UHFFFAOYSA-O
MW316.36 g/mol
LogP1.75
Rot. Bonds3

About methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate

methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate (PubChem CID 7037118) has the molecular formula C17H19FN3O2+ and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
PubChem CID7037118
Molecular FormulaC17H19FN3O2+
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
SMILESCOC(=O)c1ccc[nH+]c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O2/c1-23-17(22)15-3-2-8-19-16(15)21-11-9-20(10-12-21)14-6-4-13(18)5-7-14/h2-8H,9-12H2,1H3/p+1
InChIKeyOAQIIXBUMGTSAT-UHFFFAOYSA-O
XLogP1.75
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
CID 6987031
propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7084955
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
methyl 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-nitrobenzoate
CID 1482209
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425
(2,6-dimethoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 668885
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanethione
CID 2216789
methyl 2-[3-(4-fluorophenyl)-2,4,5-trioxoimidazolidin-1-yl]benzoate
CID 11371270
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
[4-(4-fluorophenyl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 47005182

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate (CID 7037118) is methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate is COC(=O)c1ccc[nH+]c1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is OAQIIXBUMGTSAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18FN3O2/c1-23-17(22)15-3-2-8-19-16(15)21-11-9-20(10-12-21)14-6-4-13(18)5-7-14/h2-8H,9-12H2,1H3/p+1.
What are the key properties of methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate?
methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 7037118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).