1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one

C12H19NO2 — CID 101432051

IUPAC1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1[C@H](CO)CCC[C@@H]1C=C
InChIInChI=1S/C12H19NO2/c1-3-6-12(15)13-10(4-2)7-5-8-11(13)9-14/h3-4,10-11,14H,1-2,5-9H2/t10-,11-/m0/s1
InChIKeyUVJRCVHEJPTPAT-QWRGUYRKSA-N
MW209.29 g/mol
LogP1.49
Rot. Bonds4

About 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one

1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one (PubChem CID 101432051) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
PubChem CID101432051
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1[C@H](CO)CCC[C@@H]1C=C
InChIInChI=1S/C12H19NO2/c1-3-6-12(15)13-10(4-2)7-5-8-11(13)9-14/h3-4,10-11,14H,1-2,5-9H2/t10-,11-/m0/s1
InChIKeyUVJRCVHEJPTPAT-QWRGUYRKSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4S,6S)-2-(hydroxymethyl)-4-methyl-6-prop-2-enylpiperidin-1-yl]prop-2-en-1-one
CID 134941193
1-[3-Fluoro-6-(hydroxymethyl)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 177023759
(2S,6R)-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylic acid
CID 141291209
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 23655661
(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 23655662
1-[2-(Hydroxymethyl)piperidin-1-yl]but-3-en-1-one
CID 62678171
1-[2-(Hydroxymethyl)piperidin-1-yl]pent-4-en-1-one
CID 62678172
1-[2-(2-Hydroxyethyl)piperidin-1-yl]but-3-en-1-one
CID 62678541
1-[2-(2-Hydroxyethyl)piperidin-1-yl]pent-4-en-1-one
CID 62678542
2-[2-(hydroxymethyl)-6-methylpiperidin-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 112387295
1-[2-(Hydroxymethyl)azepan-1-yl]but-3-en-1-one
CID 116636351
1-[2-(Hydroxymethyl)azepan-1-yl]pent-4-en-1-one
CID 116636543

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one (CID 101432051) is 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1[C@H](CO)CCC[C@@H]1C=C.
What is the InChIKey of 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one?
The InChIKey is UVJRCVHEJPTPAT-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-6-12(15)13-10(4-2)7-5-8-11(13)9-14/h3-4,10-11,14H,1-2,5-9H2/t10-,11-/m0/s1.
What are the key properties of 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one?
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 101432051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).