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

C9H15NO — CID 157025794

IUPAC1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone
SMILESC=C[C@H]1C[C@@H](C(C)=O)N(C)C1
InChIInChI=1S/C9H15NO/c1-4-8-5-9(7(2)11)10(3)6-8/h4,8-9H,1,5-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyPIBAUEFYXOBRQZ-IUCAKERBSA-N
MW153.22 g/mol
LogP1.08
Rot. Bonds2

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

1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 157025794) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone
PubChem CID157025794
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone
SMILESC=C[C@H]1C[C@@H](C(C)=O)N(C)C1
InChIInChI=1S/C9H15NO/c1-4-8-5-9(7(2)11)10(3)6-8/h4,8-9H,1,5-6H2,2-3H3/t8-,9-/m0/s1
InChIKeyPIBAUEFYXOBRQZ-IUCAKERBSA-N
XLogP1.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.08
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-[(2S)-4-hydroxy-1-methylpyrrolidin-2-yl]ethanone
CID 59918461
1-[(2S)-1,4-dimethylpyrrolidin-2-yl]ethanone
CID 59902800
1-[(2R,4R)-4-amino-1-methylpyrrolidin-2-yl]ethanone
CID 70192630
1-[4-(dimethylamino)-1-methylpyrrolidin-2-yl]ethanone
CID 20647920
1-(1-methyl-4-methylsulfanylpyrrolidin-2-yl)ethanone
CID 20660431
CID 174135760
CID 174135760
3-acetyl-2-methyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one
CID 20820154
1-[(4S)-1-ethenyl-4-ethylpyrrolidin-2-yl]ethanone
CID 89192479
methyl 1-methyl-4-prop-2-enylsulfanylpyrrolidine-2-carboxylate
CID 143902900
(3-ethenylpyrrolidin-1-yl) acetate
CID 169150395
(2S)-4-acetyloxy-1-methylpyrrolidine-2-carboxylic acid;hydrochloride
CID 67766306
(2R)-1,4-dimethylpyrrolidine-2-carboxylic acid
CID 175489667

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone (CID 157025794) is 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone is C=C[C@H]1C[C@@H](C(C)=O)N(C)C1.
What is the InChIKey of 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is PIBAUEFYXOBRQZ-IUCAKERBSA-N. The full InChI is InChI=1S/C9H15NO/c1-4-8-5-9(7(2)11)10(3)6-8/h4,8-9H,1,5-6H2,2-3H3/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone?
1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 153.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-ethenyl-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 157025794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).