4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid

C10H16N2O3 — CID 729790

IUPAC4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESCCN1CCN(C(=O)C=CC(=O)O)CC1
InChIInChI=1S/C10H16N2O3/c1-2-11-5-7-12(8-6-11)9(13)3-4-10(14)15/h3-4H,2,5-8H2,1H3,(H,14,15)
InChIKeyRZWNXLICCRVKFW-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.21
Rot. Bonds3

About 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid

4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 729790) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid
PubChem CID729790
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid
SMILESCCN1CCN(C(=O)C=CC(=O)O)CC1
InChIInChI=1S/C10H16N2O3/c1-2-11-5-7-12(8-6-11)9(13)3-4-10(14)15/h3-4H,2,5-8H2,1H3,(H,14,15)
InChIKeyRZWNXLICCRVKFW-UHFFFAOYSA-N
XLogP-0.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid (CID 729790) is 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid is CCN1CCN(C(=O)C=CC(=O)O)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is RZWNXLICCRVKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-11-5-7-12(8-6-11)9(13)3-4-10(14)15/h3-4H,2,5-8H2,1H3,(H,14,15).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid?
4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 729790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).