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

C8H14N2O3 — CID 2050655

IUPAC2-(4-acetylpiperazin-1-ium-1-yl)acetate
SMILESCC(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C8H14N2O3/c1-7(11)10-4-2-9(3-5-10)6-8(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyLOJWUWGLJZYAOE-UHFFFAOYSA-N
MW186.21 g/mol
LogP-3.52
Rot. Bonds2

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

2-(4-acetylpiperazin-1-ium-1-yl)acetate (PubChem CID 2050655) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-ium-1-yl)acetate
PubChem CID2050655
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-(4-acetylpiperazin-1-ium-1-yl)acetate
SMILESCC(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C8H14N2O3/c1-7(11)10-4-2-9(3-5-10)6-8(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyLOJWUWGLJZYAOE-UHFFFAOYSA-N
XLogP-3.52
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-3.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)acetate?
The IUPAC name of 2-(4-acetylpiperazin-1-ium-1-yl)acetate (CID 2050655) is 2-(4-acetylpiperazin-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(4-acetylpiperazin-1-ium-1-yl)acetate?
The canonical SMILES for 2-(4-acetylpiperazin-1-ium-1-yl)acetate is CC(=O)N1CC[NH+](CC(=O)[O-])CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-ium-1-yl)acetate?
The InChIKey is LOJWUWGLJZYAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-7(11)10-4-2-9(3-5-10)6-8(12)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 2-(4-acetylpiperazin-1-ium-1-yl)acetate?
2-(4-acetylpiperazin-1-ium-1-yl)acetate has a molecular weight of 186.21 g/mol, XLogP of -3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-ium-1-yl)acetate is sourced from PubChem (CID 2050655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).