(E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid

C11H17NO3 — CID 43584255

IUPAC(E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESCCC1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H17NO3/c1-2-9-4-3-7-12(8-9)10(13)5-6-11(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyRBXQYQHSOAPALE-AATRIKPKSA-N
MW211.26 g/mol
LogP1.28
Rot. Bonds3

About (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid

(E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid (PubChem CID 43584255) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid
PubChem CID43584255
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid
SMILESCCC1CCCN(C(=O)/C=C/C(=O)O)C1
InChIInChI=1S/C11H17NO3/c1-2-9-4-3-7-12(8-9)10(13)5-6-11(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)/b6-5+
InChIKeyRBXQYQHSOAPALE-AATRIKPKSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid (CID 43584255) is (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid is CCC1CCCN(C(=O)/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid?
The InChIKey is RBXQYQHSOAPALE-AATRIKPKSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-9-4-3-7-12(8-9)10(13)5-6-11(14)15/h5-6,9H,2-4,7-8H2,1H3,(H,14,15)/b6-5+.
What are the key properties of (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid?
(E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-ethylpiperidin-1-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 43584255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).