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

C15H21FN2O2 — CID 65053931

IUPAC3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(c1cccc(F)c1)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-12(13-3-2-4-14(16)11-13)18-9-7-17(8-10-18)6-5-15(19)20/h2-4,11-12H,5-10H2,1H3,(H,19,20)
InChIKeyVBVQEIOAIWXNNE-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.98
Rot. Bonds5

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

3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 65053931) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid
PubChem CID65053931
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(c1cccc(F)c1)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H21FN2O2/c1-12(13-3-2-4-14(16)11-13)18-9-7-17(8-10-18)6-5-15(19)20/h2-4,11-12H,5-10H2,1H3,(H,19,20)
InChIKeyVBVQEIOAIWXNNE-UHFFFAOYSA-N
XLogP1.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]ethanol
CID 110900456
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65055428
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
CID 82119624
3-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]propanoic acid
CID 82323099
1-[(1S)-1-(3-fluorophenyl)ethyl]piperazine
CID 51615755
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 65055236
2-[3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoazepan-1-yl]acetic acid
CID 154801862
[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 95785638
2-[1-[1-(3-fluorophenyl)ethyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102660090
[4-[(1S)-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 124535818
2-[4-[1-(3,4-difluorophenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055580

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid (CID 65053931) is 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid is CC(c1cccc(F)c1)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is VBVQEIOAIWXNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-12(13-3-2-4-14(16)11-13)18-9-7-17(8-10-18)6-5-15(19)20/h2-4,11-12H,5-10H2,1H3,(H,19,20).
What are the key properties of 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid?
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 280.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65053931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).