3-(4-methylpiperazin-4-ium-1-yl)propanoate

C8H16N2O2 — CID 51589872

IUPAC3-(4-methylpiperazin-4-ium-1-yl)propanoate
SMILESC[NH+]1CCN(CCC(=O)[O-])CC1
InChIInChI=1S/C8H16N2O2/c1-9-4-6-10(7-5-9)3-2-8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyJSHLMMUXJIDENZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP-3.04
Rot. Bonds3

About 3-(4-methylpiperazin-4-ium-1-yl)propanoate

3-(4-methylpiperazin-4-ium-1-yl)propanoate (PubChem CID 51589872) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 3-(4-methylpiperazin-4-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-(4-methylpiperazin-4-ium-1-yl)propanoate
PubChem CID51589872
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name3-(4-methylpiperazin-4-ium-1-yl)propanoate
SMILESC[NH+]1CCN(CCC(=O)[O-])CC1
InChIInChI=1S/C8H16N2O2/c1-9-4-6-10(7-5-9)3-2-8(11)12/h2-7H2,1H3,(H,11,12)
InChIKeyJSHLMMUXJIDENZ-UHFFFAOYSA-N
XLogP-3.04
TPSA47.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-3.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-4-ium-1-yl)propanoate?
The IUPAC name of 3-(4-methylpiperazin-4-ium-1-yl)propanoate (CID 51589872) is 3-(4-methylpiperazin-4-ium-1-yl)propanoate.
What is the SMILES notation for 3-(4-methylpiperazin-4-ium-1-yl)propanoate?
The canonical SMILES for 3-(4-methylpiperazin-4-ium-1-yl)propanoate is C[NH+]1CCN(CCC(=O)[O-])CC1.
What is the InChIKey of 3-(4-methylpiperazin-4-ium-1-yl)propanoate?
The InChIKey is JSHLMMUXJIDENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-9-4-6-10(7-5-9)3-2-8(11)12/h2-7H2,1H3,(H,11,12).
What are the key properties of 3-(4-methylpiperazin-4-ium-1-yl)propanoate?
3-(4-methylpiperazin-4-ium-1-yl)propanoate has a molecular weight of 172.23 g/mol, XLogP of -3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-4-ium-1-yl)propanoate is sourced from PubChem (CID 51589872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).