(E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one

C10H17NO2 — CID 131232953

IUPAC(E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(O)CC1C
InChIInChI=1S/C10H17NO2/c1-3-4-10(13)11-6-5-9(12)7-8(11)2/h3-4,8-9,12H,5-7H2,1-2H3/b4-3+
InChIKeyPGNOSOJZOURWNA-ONEGZZNKSA-N
MW183.25 g/mol
LogP0.93
Rot. Bonds1

About (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one

(E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 131232953) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one
PubChem CID131232953
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(O)CC1C
InChIInChI=1S/C10H17NO2/c1-3-4-10(13)11-6-5-9(12)7-8(11)2/h3-4,8-9,12H,5-7H2,1-2H3/b4-3+
InChIKeyPGNOSOJZOURWNA-ONEGZZNKSA-N
XLogP0.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.93
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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Related Compounds

1-(4-Hydroxypiperidin-1-yl)prop-2-en-1-one
CID 15755067
1-(5-Hydroxyhexan-3-yl)pyrrole-2,5-dione
CID 57788747
1-(4-Hydroxyhexan-2-yl)pyrrole-2,5-dione
CID 67068213
(E)-4-(dimethylamino)-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one
CID 68400119
1-((E)-2-Decenoyl)-4-hydroxypiperidine
CID 89881793
1-(4-Hydroxypiperidin-1-yl)-2-methylbut-2-en-1-one
CID 91099767
1-(4-Hydroxypentan-2-yl)pyrrole-2,5-dione
CID 104109614
1-(4-Methoxypiperidin-1-yl)but-2-en-1-one
CID 112723226
1-(3-Hydroxyhexyl)pyrrole-2,5-dione
CID 121483300
1-(4-Hydroxypiperidin-1-yl)dec-2-en-1-one
CID 123727721
3-Hydroxy-1-(4-hydroxypiperidin-1-yl)but-2-en-1-one
CID 140606110
3-Hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 140606165

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one (CID 131232953) is (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1CCC(O)CC1C.
What is the InChIKey of (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is PGNOSOJZOURWNA-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-4-10(13)11-6-5-9(12)7-8(11)2/h3-4,8-9,12H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one?
(E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-2-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 131232953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).