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

C14H19FN2O2 — CID 43397027

IUPAC3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C14H19FN2O2/c15-13-4-2-1-3-12(13)11-17-9-7-16(8-10-17)6-5-14(18)19/h1-4H,5-11H2,(H,18,19)
InChIKeyMTVCSBMZLXPXCM-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.42
Rot. Bonds5

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

3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 43397027) has the molecular formula C14H19FN2O2 and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
PubChem CID43397027
Molecular FormulaC14H19FN2O2
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C14H19FN2O2/c15-13-4-2-1-3-12(13)11-17-9-7-16(8-10-17)6-5-14(18)19/h1-4H,5-11H2,(H,18,19)
InChIKeyMTVCSBMZLXPXCM-UHFFFAOYSA-N
XLogP1.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid (CID 43397027) is 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is MTVCSBMZLXPXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2/c15-13-4-2-1-3-12(13)11-17-9-7-16(8-10-17)6-5-14(18)19/h1-4H,5-11H2,(H,18,19).
What are the key properties of 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 266.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43397027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).