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

C11H17NO2 — CID 23655661

IUPAC1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](CO)CCC[C@@H]1C=C
InChIInChI=1S/C11H17NO2/c1-3-9-6-5-7-10(8-13)12(9)11(14)4-2/h3-4,9-10,13H,1-2,5-8H2/t9-,10-/m0/s1
InChIKeyBPAQYVNLBSVCTO-UWVGGRQHSA-N
MW195.26 g/mol
LogP1.10
Rot. Bonds3

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

1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 23655661) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
PubChem CID23655661
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@H](CO)CCC[C@@H]1C=C
InChIInChI=1S/C11H17NO2/c1-3-9-6-5-7-10(8-13)12(9)11(14)4-2/h3-4,9-10,13H,1-2,5-8H2/t9-,10-/m0/s1
InChIKeyBPAQYVNLBSVCTO-UWVGGRQHSA-N
XLogP1.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-[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
(5S,8aR)-5-(hydroxymethyl)-6,7,8,8a-tetrahydro-5H-indolizin-3-one
CID 23655662
(2E,4E)-1-[2-(hydroxymethyl)piperidin-1-yl]hexa-2,4-dien-1-one
CID 43421579
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]but-2-en-1-one
CID 43421728
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one (CID 23655661) is 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one is C=CC(=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]prop-2-en-1-one?
The InChIKey is BPAQYVNLBSVCTO-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-9-6-5-7-10(8-13)12(9)11(14)4-2/h3-4,9-10,13H,1-2,5-8H2/t9-,10-/m0/s1.
What are the key properties of 1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one?
1-[(2R,6S)-2-ethenyl-6-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 195.26 g/mol, XLogP of 1.10, 3 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]prop-2-en-1-one is sourced from PubChem (CID 23655661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).