(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid

C11H16N2O5 — CID 54875428

IUPAC(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCOCC(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H16N2O5/c1-18-8-10(15)13-6-4-12(5-7-13)9(14)2-3-11(16)17/h2-3H,4-8H2,1H3,(H,16,17)/b3-2+
InChIKeyAIJAIHMVICIWNK-NSCUHMNNSA-N
MW256.26 g/mol
LogP-1.06
Rot. Bonds4

About (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 54875428) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
PubChem CID54875428
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
SMILESCOCC(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C11H16N2O5/c1-18-8-10(15)13-6-4-12(5-7-13)9(14)2-3-11(16)17/h2-3H,4-8H2,1H3,(H,16,17)/b3-2+
InChIKeyAIJAIHMVICIWNK-NSCUHMNNSA-N
XLogP-1.06
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid (CID 54875428) is (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid is COCC(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is AIJAIHMVICIWNK-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-18-8-10(15)13-6-4-12(5-7-13)9(14)2-3-11(16)17/h2-3H,4-8H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 256.26 g/mol, XLogP of -1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54875428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).