3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid

C13H17FN2O2 — CID 82119624

IUPAC3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C13H17FN2O2/c14-11-2-1-3-12(10-11)16-8-6-15(7-9-16)5-4-13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKeyHQZCHEPHJFSJIC-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.42
Rot. Bonds4

About 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid

3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid (PubChem CID 82119624) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
PubChem CID82119624
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2cccc(F)c2)CC1
InChIInChI=1S/C13H17FN2O2/c14-11-2-1-3-12(10-11)16-8-6-15(7-9-16)5-4-13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKeyHQZCHEPHJFSJIC-UHFFFAOYSA-N
XLogP1.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
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3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanoic acid
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4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid (CID 82119624) is 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2cccc(F)c2)CC1.
What is the InChIKey of 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid?
The InChIKey is HQZCHEPHJFSJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-11-2-1-3-12(10-11)16-8-6-15(7-9-16)5-4-13(17)18/h1-3,10H,4-9H2,(H,17,18).
What are the key properties of 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid?
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid has a molecular weight of 252.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 82119624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).