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

C19H23FN3O2+ — CID 7084955

IUPACpropan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
SMILESCC(C)OC(=O)c1ccc[nH+]c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O2/c1-14(2)25-19(24)17-4-3-9-21-18(17)23-12-10-22(11-13-23)16-7-5-15(20)6-8-16/h3-9,14H,10-13H2,1-2H3/p+1
InChIKeyZRZDVFSAJZZRNN-UHFFFAOYSA-O
MW344.41 g/mol
LogP2.53
Rot. Bonds4

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

propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate (PubChem CID 7084955) has the molecular formula C19H23FN3O2+ and a molecular weight of 344.41 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
PubChem CID7084955
Molecular FormulaC19H23FN3O2+
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Namepropan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
SMILESCC(C)OC(=O)c1ccc[nH+]c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C19H22FN3O2/c1-14(2)25-19(24)17-4-3-9-21-18(17)23-12-10-22(11-13-23)16-7-5-15(20)6-8-16/h3-9,14H,10-13H2,1-2H3/p+1
InChIKeyZRZDVFSAJZZRNN-UHFFFAOYSA-O
XLogP2.53
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
CID 7037115
methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate
CID 7037118
methyl 2-(4-phenylpiperazin-1-yl)pyridin-1-ium-3-carboxylate
CID 6987031
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-pyrrolidin-1-ylpyridin-1-ium-3-carboxylate
CID 8006400
propan-2-yl 4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 43004486
(2-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 798980
propan-2-yl 3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]propanoate
CID 111037134
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
(3-amino-2-methylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 28723150
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
CID 79413715

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate (CID 7084955) is propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate is CC(C)OC(=O)c1ccc[nH+]c1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate?
The InChIKey is ZRZDVFSAJZZRNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3O2/c1-14(2)25-19(24)17-4-3-9-21-18(17)23-12-10-22(11-13-23)16-7-5-15(20)6-8-16/h3-9,14H,10-13H2,1-2H3/p+1.
What are the key properties of propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate?
propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4-fluorophenyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 7084955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).