1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone

C14H19NO2 — CID 142147242

IUPAC1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(C2=CC=CCC2)N1C(C)=O
InChIInChI=1S/C14H19NO2/c1-10(16)13-8-9-14(15(13)11(2)17)12-6-4-3-5-7-12/h3-4,6,13-14H,5,7-9H2,1-2H3/t13-,14?/m0/s1
InChIKeyXGMYWUFQMAOBBA-LSLKUGRBSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds2

About 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone

1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone (PubChem CID 142147242) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone
PubChem CID142147242
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCC(C2=CC=CCC2)N1C(C)=O
InChIInChI=1S/C14H19NO2/c1-10(16)13-8-9-14(15(13)11(2)17)12-6-4-3-5-7-12/h3-4,6,13-14H,5,7-9H2,1-2H3/t13-,14?/m0/s1
InChIKeyXGMYWUFQMAOBBA-LSLKUGRBSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-Methylbut-2-enoyl)-1-prop-2-enylpyrrolidin-2-one
CID 131873140
(1R,5S)-3-ethyl-8-(4-iodobutanoyl)-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255454
(1R,5S)-8-butanoyl-3-ethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 139255456
1-[(2S)-2-acetylpyrrolidin-1-yl]-2-cyclohexa-1,3-dien-1-yl-2,2-difluoroethanone
CID 154545807
1-[2-[(E)-pent-3-enoyl]pyrrolidin-1-yl]propane-1,2-dione
CID 20647194
1-Pentyl-7,7a-dihydroindole-2,3-dione
CID 69108014
1-Hexyl-7,7a-dihydroindole-2,3-dione
CID 69164057
1-[(2S,5R)-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]propan-1-one
CID 71018216
(Z,2E)-1-[(2S)-2-acetylpyrrolidin-1-yl]-2-ethylidenepent-3-en-1-one
CID 89050233
1-(2-Acetylpyrrolidin-1-yl)-2-cyclohexa-1,3-dien-1-ylpropan-1-one
CID 91051694
(5S)-3-acetyl-5-(cyclohexa-1,5-dien-1-ylmethyl)-1-ethylpyrrolidine-2,4-dione
CID 91569698
ethane;1-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1-methylpyrrolidin-2-yl]ethanone
CID 142819934

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone (CID 142147242) is 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CCC(C2=CC=CCC2)N1C(C)=O.
What is the InChIKey of 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone?
The InChIKey is XGMYWUFQMAOBBA-LSLKUGRBSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10(16)13-8-9-14(15(13)11(2)17)12-6-4-3-5-7-12/h3-4,6,13-14H,5,7-9H2,1-2H3/t13-,14?/m0/s1.
What are the key properties of 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone?
1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone has a molecular weight of 233.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-acetyl-5-cyclohexa-1,3-dien-1-ylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 142147242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).