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

C11H19NO2 — CID 117268306

IUPAC3-(1-ethylpiperidin-4-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(CC)CC1
InChIInChI=1S/C11H19NO2/c1-3-12-6-4-10(5-7-12)9(2)8-11(13)14/h10H,2-8H2,1H3,(H,13,14)
InChIKeyQTSSLTFENJSKCG-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.75
Rot. Bonds4

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

3-(1-ethylpiperidin-4-yl)but-3-enoic acid (PubChem CID 117268306) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-(1-ethylpiperidin-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1-ethylpiperidin-4-yl)but-3-enoic acid
PubChem CID117268306
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-(1-ethylpiperidin-4-yl)but-3-enoic acid
SMILESC=C(CC(=O)O)C1CCN(CC)CC1
InChIInChI=1S/C11H19NO2/c1-3-12-6-4-10(5-7-12)9(2)8-11(13)14/h10H,2-8H2,1H3,(H,13,14)
InChIKeyQTSSLTFENJSKCG-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpiperidin-4-yl)but-3-enoic acid?
The IUPAC name of 3-(1-ethylpiperidin-4-yl)but-3-enoic acid (CID 117268306) is 3-(1-ethylpiperidin-4-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1-ethylpiperidin-4-yl)but-3-enoic acid?
The canonical SMILES for 3-(1-ethylpiperidin-4-yl)but-3-enoic acid is C=C(CC(=O)O)C1CCN(CC)CC1.
What is the InChIKey of 3-(1-ethylpiperidin-4-yl)but-3-enoic acid?
The InChIKey is QTSSLTFENJSKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-12-6-4-10(5-7-12)9(2)8-11(13)14/h10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-(1-ethylpiperidin-4-yl)but-3-enoic acid?
3-(1-ethylpiperidin-4-yl)but-3-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 3-(1-ethylpiperidin-4-yl)but-3-enoic acid is sourced from PubChem (CID 117268306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).