4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate

C9H17N3O3 — CID 40567346

IUPAC4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate
SMILESC[NH+]1CCN(NC(=O)CCC(=O)[O-])CC1
InChIInChI=1S/C9H17N3O3/c1-11-4-6-12(7-5-11)10-8(13)2-3-9(14)15/h2-7H2,1H3,(H,10,13)(H,14,15)
InChIKeyZVFZPASIHRUCFZ-UHFFFAOYSA-N
MW215.25 g/mol
LogP-3.62
Rot. Bonds4

About 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate

4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate (PubChem CID 40567346) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate
PubChem CID40567346
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate
SMILESC[NH+]1CCN(NC(=O)CCC(=O)[O-])CC1
InChIInChI=1S/C9H17N3O3/c1-11-4-6-12(7-5-11)10-8(13)2-3-9(14)15/h2-7H2,1H3,(H,10,13)(H,14,15)
InChIKeyZVFZPASIHRUCFZ-UHFFFAOYSA-N
XLogP-3.62
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-3.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate?
The IUPAC name of 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate (CID 40567346) is 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate?
The canonical SMILES for 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate is C[NH+]1CCN(NC(=O)CCC(=O)[O-])CC1.
What is the InChIKey of 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate?
The InChIKey is ZVFZPASIHRUCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-11-4-6-12(7-5-11)10-8(13)2-3-9(14)15/h2-7H2,1H3,(H,10,13)(H,14,15).
What are the key properties of 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate?
4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate has a molecular weight of 215.25 g/mol, XLogP of -3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-4-ium-1-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 40567346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).