4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate

C9H16N2O3 — CID 5240297

IUPAC4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate
SMILESC[NH+]1CCN(C(=O)CCC(=O)[O-])CC1
InChIInChI=1S/C9H16N2O3/c1-10-4-6-11(7-5-10)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyNZTQZEIZMMJXFG-UHFFFAOYSA-N
MW200.24 g/mol
LogP-3.13
Rot. Bonds3

About 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate

4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate (PubChem CID 5240297) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate
PubChem CID5240297
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate
SMILESC[NH+]1CCN(C(=O)CCC(=O)[O-])CC1
InChIInChI=1S/C9H16N2O3/c1-10-4-6-11(7-5-10)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyNZTQZEIZMMJXFG-UHFFFAOYSA-N
XLogP-3.13
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate?
The IUPAC name of 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate (CID 5240297) is 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate.
What is the SMILES notation for 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate?
The canonical SMILES for 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate is C[NH+]1CCN(C(=O)CCC(=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate?
The InChIKey is NZTQZEIZMMJXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-10-4-6-11(7-5-10)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate?
4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate has a molecular weight of 200.24 g/mol, XLogP of -3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-4-ium-1-yl)-4-oxobutanoate is sourced from PubChem (CID 5240297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).