4-(3-ethylpiperidin-1-yl)but-2-enoic acid

C11H19NO2 — CID 76940723

IUPAC4-(3-ethylpiperidin-1-yl)but-2-enoic acid
SMILESCCC1CCCN(CC=CC(=O)O)C1
InChIInChI=1S/C11H19NO2/c1-2-10-5-3-7-12(9-10)8-4-6-11(13)14/h4,6,10H,2-3,5,7-9H2,1H3,(H,13,14)
InChIKeyIDLFCXAQZBJJLS-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.75
Rot. Bonds4

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

4-(3-ethylpiperidin-1-yl)but-2-enoic acid (PubChem CID 76940723) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(3-ethylpiperidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(3-ethylpiperidin-1-yl)but-2-enoic acid
PubChem CID76940723
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(3-ethylpiperidin-1-yl)but-2-enoic acid
SMILESCCC1CCCN(CC=CC(=O)O)C1
InChIInChI=1S/C11H19NO2/c1-2-10-5-3-7-12(9-10)8-4-6-11(13)14/h4,6,10H,2-3,5,7-9H2,1H3,(H,13,14)
InChIKeyIDLFCXAQZBJJLS-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-ethylpiperidin-1-yl)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylpiperidin-1-yl)but-2-enoic acid?
The IUPAC name of 4-(3-ethylpiperidin-1-yl)but-2-enoic acid (CID 76940723) is 4-(3-ethylpiperidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 4-(3-ethylpiperidin-1-yl)but-2-enoic acid?
The canonical SMILES for 4-(3-ethylpiperidin-1-yl)but-2-enoic acid is CCC1CCCN(CC=CC(=O)O)C1.
What is the InChIKey of 4-(3-ethylpiperidin-1-yl)but-2-enoic acid?
The InChIKey is IDLFCXAQZBJJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-10-5-3-7-12(9-10)8-4-6-11(13)14/h4,6,10H,2-3,5,7-9H2,1H3,(H,13,14).
What are the key properties of 4-(3-ethylpiperidin-1-yl)but-2-enoic acid?
4-(3-ethylpiperidin-1-yl)but-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpiperidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 76940723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).