1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one

C9H15NO2 — CID 130854508

IUPAC1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(O)CCC1C
InChIInChI=1S/C9H15NO2/c1-3-9(12)10-6-8(11)5-4-7(10)2/h3,7-8,11H,1,4-6H2,2H3
InChIKeyBQQNBFMLXFBHLR-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.54
Rot. Bonds1

About 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one

1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 130854508) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one
PubChem CID130854508
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(O)CCC1C
InChIInChI=1S/C9H15NO2/c1-3-9(12)10-6-8(11)5-4-7(10)2/h3,7-8,11H,1,4-6H2,2H3
InChIKeyBQQNBFMLXFBHLR-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
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 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one (CID 130854508) is 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC(O)CCC1C.
What is the InChIKey of 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is BQQNBFMLXFBHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-9(12)10-6-8(11)5-4-7(10)2/h3,7-8,11H,1,4-6H2,2H3.
What are the key properties of 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one?
1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2-methylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 130854508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).