(E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one

C9H15NO2 — CID 43417266

IUPAC(E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCC(O)C1
InChIInChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(11)7-10/h2,4,8,11H,3,5-7H2,1H3/b4-2+
InChIKeyLUJJVQJEKHWLJY-DUXPYHPUSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds1

About (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one

(E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one (PubChem CID 43417266) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one
PubChem CID43417266
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCC(O)C1
InChIInChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(11)7-10/h2,4,8,11H,3,5-7H2,1H3/b4-2+
InChIKeyLUJJVQJEKHWLJY-DUXPYHPUSA-N
XLogP0.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.55
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)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one (CID 43417266) is (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1CCCC(O)C1.
What is the InChIKey of (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one?
The InChIKey is LUJJVQJEKHWLJY-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(11)7-10/h2,4,8,11H,3,5-7H2,1H3/b4-2+.
What are the key properties of (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one?
(E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxypiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 43417266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).