1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one

C10H17NO2 — CID 76886188

IUPAC1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC(CO)CC1
InChIInChI=1S/C10H17NO2/c1-2-3-10(13)11-6-4-9(8-12)5-7-11/h2-3,9,12H,4-8H2,1H3
InChIKeyNFWQHUASQXVSFT-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.79
Rot. Bonds2

About 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one

1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 76886188) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID76886188
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC(CO)CC1
InChIInChI=1S/C10H17NO2/c1-2-3-10(13)11-6-4-9(8-12)5-7-11/h2-3,9,12H,4-8H2,1H3
InChIKeyNFWQHUASQXVSFT-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one (CID 76886188) is 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCC(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is NFWQHUASQXVSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-10(13)11-6-4-9(8-12)5-7-11/h2-3,9,12H,4-8H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one?
1-[4-(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 1-[4-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 76886188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).