3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate

C10H16N2O3 — CID 2050809

IUPAC3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate
SMILESC=CC[NH+]1CCN(C(=O)CC(=O)[O-])CC1
InChIInChI=1S/C10H16N2O3/c1-2-3-11-4-6-12(7-5-11)9(13)8-10(14)15/h2H,1,3-8H2,(H,14,15)
InChIKeyGORRIGXZQDQHQV-UHFFFAOYSA-N
MW212.25 g/mol
LogP-2.96
Rot. Bonds4

About 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate

3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate (PubChem CID 2050809) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate
PubChem CID2050809
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate
SMILESC=CC[NH+]1CCN(C(=O)CC(=O)[O-])CC1
InChIInChI=1S/C10H16N2O3/c1-2-3-11-4-6-12(7-5-11)9(13)8-10(14)15/h2H,1,3-8H2,(H,14,15)
InChIKeyGORRIGXZQDQHQV-UHFFFAOYSA-N
XLogP-2.96
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-2.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-Prop-2-enylpiperazin-1-ium-1-yl)propanoate
CID 28742945
Prop-2-enyl 3-oxo-3-piperazin-1-ylpropanoate
CID 70660573
3-Oxo-3-(4-prop-2-enylpiperazin-1-yl)propanoic acid
CID 2050810
3-[4-[2-Oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43397032
3-[4-[2-Oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride
CID 56809465
3-Oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
CID 62230420
3-[4-[2-(Prop-2-enylamino)acetyl]piperazin-1-yl]propanoic acid
CID 79278145
3-(4-methylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
CID 108941174
3-(4-ethylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
CID 108941175
3-(4-formylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
CID 108941176
3-(4-acetylpiperazin-1-yl)-3-oxo-N-prop-2-enylpropanamide
CID 108941177
Methyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate
CID 113219649

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate?
The IUPAC name of 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate (CID 2050809) is 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate.
What is the SMILES notation for 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate?
The canonical SMILES for 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate is C=CC[NH+]1CCN(C(=O)CC(=O)[O-])CC1.
What is the InChIKey of 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate?
The InChIKey is GORRIGXZQDQHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-3-11-4-6-12(7-5-11)9(13)8-10(14)15/h2H,1,3-8H2,(H,14,15).
What are the key properties of 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate?
3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate has a molecular weight of 212.25 g/mol, XLogP of -2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate is sourced from PubChem (CID 2050809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).