1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one

C10H15NO2 — CID 107989675

IUPAC1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C10H15NO2/c1-3-4-10(13)11-6-5-9(12)8(2)7-11/h8-9,12H,5-7H2,1-2H3
InChIKeyGLHMMRFNBQEUFM-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.24
Rot. Bonds

About 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one

1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one (PubChem CID 107989675) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one
PubChem CID107989675
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C10H15NO2/c1-3-4-10(13)11-6-5-9(12)8(2)7-11/h8-9,12H,5-7H2,1-2H3
InChIKeyGLHMMRFNBQEUFM-UHFFFAOYSA-N
XLogP0.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one (CID 107989675) is 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCC(O)C(C)C1.
What is the InChIKey of 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one?
The InChIKey is GLHMMRFNBQEUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-4-10(13)11-6-5-9(12)8(2)7-11/h8-9,12H,5-7H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one?
1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one has a molecular weight of 181.23 g/mol, XLogP of 0.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 107989675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).