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

C9H15NO3 — CID 140606110

IUPAC3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one
SMILESCC(O)=CC(=O)N1CCC(O)CC1
InChIInChI=1S/C9H15NO3/c1-7(11)6-9(13)10-4-2-8(12)3-5-10/h6,8,11-12H,2-5H2,1H3
InChIKeySMLONUOKTKAROV-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.43
Rot. Bonds1

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

3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one (PubChem CID 140606110) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one
PubChem CID140606110
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one
SMILESCC(O)=CC(=O)N1CCC(O)CC1
InChIInChI=1S/C9H15NO3/c1-7(11)6-9(13)10-4-2-8(12)3-5-10/h6,8,11-12H,2-5H2,1H3
InChIKeySMLONUOKTKAROV-UHFFFAOYSA-N
XLogP0.43
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one?
The IUPAC name of 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one (CID 140606110) is 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one is CC(O)=CC(=O)N1CCC(O)CC1.
What is the InChIKey of 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one?
The InChIKey is SMLONUOKTKAROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(11)6-9(13)10-4-2-8(12)3-5-10/h6,8,11-12H,2-5H2,1H3.
What are the key properties of 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one?
3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one has a molecular weight of 185.22 g/mol, XLogP of 0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 140606110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).