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

C10H17NO2 — CID 43422468

IUPAC(E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCC(CO)C1
InChIInChI=1S/C10H17NO2/c1-2-4-10(13)11-6-3-5-9(7-11)8-12/h2,4,9,12H,3,5-8H2,1H3/b4-2+
InChIKeyMASNRUPMCCBHJU-DUXPYHPUSA-N
MW183.25 g/mol
LogP0.79
Rot. Bonds2

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

(E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 43422468) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID43422468
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCC(CO)C1
InChIInChI=1S/C10H17NO2/c1-2-4-10(13)11-6-3-5-9(7-11)8-12/h2,4,9,12H,3,5-8H2,1H3/b4-2+
InChIKeyMASNRUPMCCBHJU-DUXPYHPUSA-N
XLogP0.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.79
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-(2-Hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 17805897
1-[3-(Hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43589523
1-[3-(Hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 62678352
(E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one
CID 66693640
1-(5-Hydroxy-4-methylpentyl)pyrrole-2,5-dione
CID 106159341
1-[3-(Methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 106586208
4-(4-Hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one
CID 123963634
(E)-5-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]pent-3-en-2-one
CID 135183405
1-[4-(2-Hydroxyethyl)piperidin-1-yl]-2-methylprop-2-en-1-one
CID 139476348
3-Hydroxy-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 140606150
3-Hydroxy-1-[4-(2-hydroxyethyl)piperidin-1-yl]but-2-en-1-one
CID 144253703
(E)-4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one
CID 144571823

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one (CID 43422468) is (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCCC(CO)C1.
What is the InChIKey of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is MASNRUPMCCBHJU-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-4-10(13)11-6-3-5-9(7-11)8-12/h2,4,9,12H,3,5-8H2,1H3/b4-2+.
What are the key properties of (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 43422468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).