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

C10H17FN2O3 — CID 121201945

IUPAC4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(CCF)CC1
InChIInChI=1S/C10H17FN2O3/c11-3-4-12-5-7-13(8-6-12)9(14)1-2-10(15)16/h1-8H2,(H,15,16)
InChIKeyBHVAKVGFEHLFSY-UHFFFAOYSA-N
MW232.25 g/mol
LogP-0.04
Rot. Bonds5

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

4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 121201945) has the molecular formula C10H17FN2O3 and a molecular weight of 232.25 g/mol. Its IUPAC name is 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID121201945
Molecular FormulaC10H17FN2O3
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCN(CCF)CC1
InChIInChI=1S/C10H17FN2O3/c11-3-4-12-5-7-13(8-6-12)9(14)1-2-10(15)16/h1-8H2,(H,15,16)
InChIKeyBHVAKVGFEHLFSY-UHFFFAOYSA-N
XLogP-0.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid (CID 121201945) is 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCN(CCF)CC1.
What is the InChIKey of 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is BHVAKVGFEHLFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O3/c11-3-4-12-5-7-13(8-6-12)9(14)1-2-10(15)16/h1-8H2,(H,15,16).
What are the key properties of 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 232.25 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoroethyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 121201945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).