(E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate

C10H16N2O4 — CID 7026900

IUPAC(E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C10H16N2O4/c13-9(1-2-10(14)15)11-3-4-12-5-7-16-8-6-12/h1-2H,3-8H2,(H,11,13)(H,14,15)/b2-1+
InChIKeyFHTNKHDZDFOFAB-OWOJBTEDSA-N
MW228.25 g/mol
LogP-3.68
Rot. Bonds5

About (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate

(E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate (PubChem CID 7026900) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate
PubChem CID7026900
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C10H16N2O4/c13-9(1-2-10(14)15)11-3-4-12-5-7-16-8-6-12/h1-2H,3-8H2,(H,11,13)(H,14,15)/b2-1+
InChIKeyFHTNKHDZDFOFAB-OWOJBTEDSA-N
XLogP-3.68
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-3.68
H-Bond Donors ≤ 52
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-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate?
The IUPAC name of (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate (CID 7026900) is (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)NCC[NH+]1CCOCC1.
What is the InChIKey of (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate?
The InChIKey is FHTNKHDZDFOFAB-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H16N2O4/c13-9(1-2-10(14)15)11-3-4-12-5-7-16-8-6-12/h1-2H,3-8H2,(H,11,13)(H,14,15)/b2-1+.
What are the key properties of (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate?
(E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate has a molecular weight of 228.25 g/mol, XLogP of -3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-morpholin-4-ium-4-ylethylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 7026900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).