2-(4-butanoylpiperazin-1-ium-1-yl)acetate

C10H18N2O3 — CID 28705026

IUPAC2-(4-butanoylpiperazin-1-ium-1-yl)acetate
SMILESCCCC(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C10H18N2O3/c1-2-3-9(13)12-6-4-11(5-7-12)8-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeyACTLPSBNONXRJG-UHFFFAOYSA-N
MW214.26 g/mol
LogP-2.74
Rot. Bonds4

About 2-(4-butanoylpiperazin-1-ium-1-yl)acetate

2-(4-butanoylpiperazin-1-ium-1-yl)acetate (PubChem CID 28705026) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(4-butanoylpiperazin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(4-butanoylpiperazin-1-ium-1-yl)acetate
PubChem CID28705026
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-(4-butanoylpiperazin-1-ium-1-yl)acetate
SMILESCCCC(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C10H18N2O3/c1-2-3-9(13)12-6-4-11(5-7-12)8-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeyACTLPSBNONXRJG-UHFFFAOYSA-N
XLogP-2.74
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-2.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-butanoylpiperazin-1-ium-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoylpiperazin-1-ium-1-yl)acetate?
The IUPAC name of 2-(4-butanoylpiperazin-1-ium-1-yl)acetate (CID 28705026) is 2-(4-butanoylpiperazin-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(4-butanoylpiperazin-1-ium-1-yl)acetate?
The canonical SMILES for 2-(4-butanoylpiperazin-1-ium-1-yl)acetate is CCCC(=O)N1CC[NH+](CC(=O)[O-])CC1.
What is the InChIKey of 2-(4-butanoylpiperazin-1-ium-1-yl)acetate?
The InChIKey is ACTLPSBNONXRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-2-3-9(13)12-6-4-11(5-7-12)8-10(14)15/h2-8H2,1H3,(H,14,15).
What are the key properties of 2-(4-butanoylpiperazin-1-ium-1-yl)acetate?
2-(4-butanoylpiperazin-1-ium-1-yl)acetate has a molecular weight of 214.26 g/mol, XLogP of -2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoylpiperazin-1-ium-1-yl)acetate is sourced from PubChem (CID 28705026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).