1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone

C11H19NO — CID 59911038

IUPAC1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
SMILESC=C[C@H]1[C@H](CC)C[C@H](C(C)=O)N1C
InChIInChI=1S/C11H19NO/c1-5-9-7-11(8(3)13)12(4)10(9)6-2/h6,9-11H,2,5,7H2,1,3-4H3/t9-,10+,11-/m1/s1
InChIKeyKTHWXSBTYBRORW-OUAUKWLOSA-N
MW181.28 g/mol
LogP1.86
Rot. Bonds3

About 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone

1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 59911038) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
PubChem CID59911038
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone
SMILESC=C[C@H]1[C@H](CC)C[C@H](C(C)=O)N1C
InChIInChI=1S/C11H19NO/c1-5-9-7-11(8(3)13)12(4)10(9)6-2/h6,9-11H,2,5,7H2,1,3-4H3/t9-,10+,11-/m1/s1
InChIKeyKTHWXSBTYBRORW-OUAUKWLOSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-1-(2-methylideneheptyl)pyrrolidin-2-yl]ethanone
CID 90662586
1-[1-(2-Methylideneheptyl)pyrrolidin-2-yl]ethanone
CID 357791
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-[(2S)-1-deuterio-4-methyl-5-prop-2-enylpyrrolidin-2-yl]ethanone
CID 57776803
1-(2-Tert-butyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)-2,2-dimethylpropan-1-one
CID 58341311
1-(1-Tert-butyl-3-prop-2-enylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341336
1-[(3S)-2-methyl-2-azaspiro[4.4]non-7-en-3-yl]ethanone
CID 58605246
1-[(2S)-1-methyl-4,4-bis(prop-2-enyl)pyrrolidin-2-yl]ethanone
CID 58605517
1-(1-Methyl-3-prop-2-enylpyrrolidin-2-yl)ethanone
CID 58850045
1-[(2S)-1-(oxoboranylmethyl)-4-prop-2-enylpyrrolidin-2-yl]ethanone
CID 59895176

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone (CID 59911038) is 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone is C=C[C@H]1[C@H](CC)C[C@H](C(C)=O)N1C.
What is the InChIKey of 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is KTHWXSBTYBRORW-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-9-7-11(8(3)13)12(4)10(9)6-2/h6,9-11H,2,5,7H2,1,3-4H3/t9-,10+,11-/m1/s1.
What are the key properties of 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone?
1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 181.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S)-5-ethenyl-4-ethyl-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 59911038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).