3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid

C9H17FN2O2 — CID 80694932

IUPAC3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCF)CC1
InChIInChI=1S/C9H17FN2O2/c10-2-4-12-7-5-11(6-8-12)3-1-9(13)14/h1-8H2,(H,13,14)
InChIKeyRGUSRMRZHHKZTR-UHFFFAOYSA-N
MW204.24 g/mol
LogP0.05
Rot. Bonds5

About 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid

3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid (PubChem CID 80694932) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid
PubChem CID80694932
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Name3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCF)CC1
InChIInChI=1S/C9H17FN2O2/c10-2-4-12-7-5-11(6-8-12)3-1-9(13)14/h1-8H2,(H,13,14)
InChIKeyRGUSRMRZHHKZTR-UHFFFAOYSA-N
XLogP0.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid (CID 80694932) is 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CCF)CC1.
What is the InChIKey of 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid?
The InChIKey is RGUSRMRZHHKZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O2/c10-2-4-12-7-5-11(6-8-12)3-1-9(13)14/h1-8H2,(H,13,14).
What are the key properties of 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid?
3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid has a molecular weight of 204.24 g/mol, XLogP of 0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoroethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 80694932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).