3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one

C10H17NO3 — CID 140606165

IUPAC3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
SMILESCC(O)=CC(=O)N1CCCCC1CO
InChIInChI=1S/C10H17NO3/c1-8(13)6-10(14)11-5-3-2-4-9(11)7-12/h6,9,12-13H,2-5,7H2,1H3
InChIKeyDQMAAZLFFXCLDX-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.82
Rot. Bonds2

About 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one

3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 140606165) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID140606165
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
SMILESCC(O)=CC(=O)N1CCCCC1CO
InChIInChI=1S/C10H17NO3/c1-8(13)6-10(14)11-5-3-2-4-9(11)7-12/h6,9,12-13H,2-5,7H2,1H3
InChIKeyDQMAAZLFFXCLDX-UHFFFAOYSA-N
XLogP0.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.82
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-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one (CID 140606165) is 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one is CC(O)=CC(=O)N1CCCCC1CO.
What is the InChIKey of 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is DQMAAZLFFXCLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(13)6-10(14)11-5-3-2-4-9(11)7-12/h6,9,12-13H,2-5,7H2,1H3.
What are the key properties of 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 199.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 140606165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).