1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone

C15H25N2O+ — CID 101423118

IUPAC1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone
SMILESC=C[C@@H]1CCN(C)[C@@H]1C(=O)C[N+]1(C)CC=CCC1
InChIInChI=1S/C15H25N2O/c1-4-13-8-9-16(2)15(13)14(18)12-17(3)10-6-5-7-11-17/h4-6,13,15H,1,7-12H2,2-3H3/q+1/t13-,15+,17?/m1/s1
InChIKeyNKDREQMWERGZTO-LYFVRQJISA-N
MW249.38 g/mol
LogP1.47
Rot. Bonds4

About 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone

1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone (PubChem CID 101423118) has the molecular formula C15H25N2O+ and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone
PubChem CID101423118
Molecular FormulaC15H25N2O+
Molecular Weight249.38 g/mol
Exact Mass249.20
IUPAC Name1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone
SMILESC=C[C@@H]1CCN(C)[C@@H]1C(=O)C[N+]1(C)CC=CCC1
InChIInChI=1S/C15H25N2O/c1-4-13-8-9-16(2)15(13)14(18)12-17(3)10-6-5-7-11-17/h4-6,13,15H,1,7-12H2,2-3H3/q+1/t13-,15+,17?/m1/s1
InChIKeyNKDREQMWERGZTO-LYFVRQJISA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 134980510
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CID 134991537
1-[(1R,6S)-9-azatricyclo[4.3.0.02,9]non-3-en-1-yl]ethanone
CID 138972478
(5r)5-Methyl-6-((z)-1,2,3,8a-tetrahydroindolizin-6(5h)ylidene)-2-hexanone
CID 156025313
(R,Z)-5-Methyl-6-((S)-1,2,3,8a-tetrahydroindolizin-6(5H)-ylidene)hexan-2-one
CID 91723874
1-(2-Methyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
CID 13614144
1-(1-Methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
CID 18740776
1-(1-methyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-2-yl)ethanone
CID 18740795
1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 58605246
1-(1-Methyl-3-prop-2-enylpyrrolidin-2-yl)ethanone
CID 58850045
1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
CID 59911038
1-[(2R,4R,5S)-5-ethenyl-1,4-dimethylpyrrolidin-2-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone (CID 101423118) is 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone is C=C[C@@H]1CCN(C)[C@@H]1C(=O)C[N+]1(C)CC=CCC1.
What is the InChIKey of 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone?
The InChIKey is NKDREQMWERGZTO-LYFVRQJISA-N. The full InChI is InChI=1S/C15H25N2O/c1-4-13-8-9-16(2)15(13)14(18)12-17(3)10-6-5-7-11-17/h4-6,13,15H,1,7-12H2,2-3H3/q+1/t13-,15+,17?/m1/s1.
What are the key properties of 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone?
1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone has a molecular weight of 249.38 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-ethenyl-1-methylpyrrolidin-2-yl]-2-(1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 101423118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).