3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one

C10H17NO3 — CID 140606144

IUPAC3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one
SMILESCOC1CCN(C(=O)C=C(C)O)CC1
InChIInChI=1S/C10H17NO3/c1-8(12)7-10(13)11-5-3-9(14-2)4-6-11/h7,9,12H,3-6H2,1-2H3
InChIKeyANHDWNPPYDOIJE-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.09
Rot. Bonds2

About 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one

3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one (PubChem CID 140606144) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one
PubChem CID140606144
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one
SMILESCOC1CCN(C(=O)C=C(C)O)CC1
InChIInChI=1S/C10H17NO3/c1-8(12)7-10(13)11-5-3-9(14-2)4-6-11/h7,9,12H,3-6H2,1-2H3
InChIKeyANHDWNPPYDOIJE-UHFFFAOYSA-N
XLogP1.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one 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 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one?
The IUPAC name of 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one (CID 140606144) is 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one is COC1CCN(C(=O)C=C(C)O)CC1.
What is the InChIKey of 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one?
The InChIKey is ANHDWNPPYDOIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(12)7-10(13)11-5-3-9(14-2)4-6-11/h7,9,12H,3-6H2,1-2H3.
What are the key properties of 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one?
3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one has a molecular weight of 199.25 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-methoxypiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 140606144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).