2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid

C13H19N3O2 — CID 174664447

IUPAC2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid
SMILESCCC(C(=O)O)c1cccnc1N1CCNCC1
InChIInChI=1S/C13H19N3O2/c1-2-10(13(17)18)11-4-3-5-15-12(11)16-8-6-14-7-9-16/h3-5,10,14H,2,6-9H2,1H3,(H,17,18)
InChIKeyORTXKUQQKGAXIW-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.07
Rot. Bonds4

About 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid

2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid (PubChem CID 174664447) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid.

Molecular Properties

Compound Name2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid
PubChem CID174664447
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid
SMILESCCC(C(=O)O)c1cccnc1N1CCNCC1
InChIInChI=1S/C13H19N3O2/c1-2-10(13(17)18)11-4-3-5-15-12(11)16-8-6-14-7-9-16/h3-5,10,14H,2,6-9H2,1H3,(H,17,18)
InChIKeyORTXKUQQKGAXIW-UHFFFAOYSA-N
XLogP1.07
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid?
The IUPAC name of 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid (CID 174664447) is 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid.
What is the SMILES notation for 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid?
The canonical SMILES for 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid is CCC(C(=O)O)c1cccnc1N1CCNCC1.
What is the InChIKey of 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid?
The InChIKey is ORTXKUQQKGAXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-10(13(17)18)11-4-3-5-15-12(11)16-8-6-14-7-9-16/h3-5,10,14H,2,6-9H2,1H3,(H,17,18).
What are the key properties of 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid?
2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-1-yl-3-pyridinyl)butanoic acid is sourced from PubChem (CID 174664447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).