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

C10H17NO2 — CID 43421728

IUPAC(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCCC1CO
InChIInChI=1S/C10H17NO2/c1-2-5-10(13)11-7-4-3-6-9(11)8-12/h2,5,9,12H,3-4,6-8H2,1H3/b5-2+
InChIKeyWNBXDEOKAMGTOC-GORDUTHDSA-N
MW183.25 g/mol
LogP0.94
Rot. Bonds2

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

(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 43421728) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID43421728
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCCCC1CO
InChIInChI=1S/C10H17NO2/c1-2-5-10(13)11-7-4-3-6-9(11)8-12/h2,5,9,12H,3-4,6-8H2,1H3/b5-2+
InChIKeyWNBXDEOKAMGTOC-GORDUTHDSA-N
XLogP0.94
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 ≤ 50.94
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-[3-Fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 177023759
1-[2-(Methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 117733524
1-(1-Hydroxyhexan-2-yl)pyrrole-2,5-dione
CID 121483329
3-Hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 140606165
(Z)-N-(6-hydroxyhexyl)-N-methyl-4-oxobut-2-enamide
CID 144141532
(E)-N-[(2R)-1-hydroxybutan-2-yl]-N-methylbut-2-enamide
CID 10877579
(E)-N-[(2R)-1-hydroxybutan-2-yl]-N-propan-2-ylbut-2-enamide
CID 11041758
1-[2-(2-Hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 17760955
1-[2-(Hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 17805899
(E)-N-(1-hydroxybutan-2-yl)-N-propan-2-ylbut-2-enamide
CID 21605833
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 23655661
(2E,4E)-1-(3-hydroxypiperidin-1-yl)hexa-2,4-dien-1-one
CID 43416823

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one (CID 43421728) is (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCCCC1CO.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is WNBXDEOKAMGTOC-GORDUTHDSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-5-10(13)11-7-4-3-6-9(11)8-12/h2,5,9,12H,3-4,6-8H2,1H3/b5-2+.
What are the key properties of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 43421728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).