(E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid

C11H17NO4 — CID 121203506

IUPAC(E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCCN(C(=O)/C=C/C(=O)O)C1CCOCC1
InChIInChI=1S/C11H17NO4/c1-2-12(9-5-7-16-8-6-9)10(13)3-4-11(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15)/b4-3+
InChIKeyUFOKMWMQXDDBSB-ONEGZZNKSA-N
MW227.26 g/mol
LogP0.65
Rot. Bonds4

About (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 121203506) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid
PubChem CID121203506
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCCN(C(=O)/C=C/C(=O)O)C1CCOCC1
InChIInChI=1S/C11H17NO4/c1-2-12(9-5-7-16-8-6-9)10(13)3-4-11(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15)/b4-3+
InChIKeyUFOKMWMQXDDBSB-ONEGZZNKSA-N
XLogP0.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.65
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 (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid (CID 121203506) is (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid is CCN(C(=O)/C=C/C(=O)O)C1CCOCC1.
What is the InChIKey of (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is UFOKMWMQXDDBSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-12(9-5-7-16-8-6-9)10(13)3-4-11(14)15/h3-4,9H,2,5-8H2,1H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl(oxan-4-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 121203506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).