1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one

C10H15NO — CID 130676362

IUPAC1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCC(C)C1CC
InChIInChI=1S/C10H15NO/c1-4-9-8(3)6-7-11(9)10(12)5-2/h2,8-9H,4,6-7H2,1,3H3
InChIKeyNYXVMLDWSLMOJH-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.27
Rot. Bonds1

About 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one

1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one (PubChem CID 130676362) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one
PubChem CID130676362
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CCC(C)C1CC
InChIInChI=1S/C10H15NO/c1-4-9-8(3)6-7-11(9)10(12)5-2/h2,8-9H,4,6-7H2,1,3H3
InChIKeyNYXVMLDWSLMOJH-UHFFFAOYSA-N
XLogP1.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
2-ethyl-3-methyl-1-prop-1-en-2-ylpyrrolidine
CID 170768549
1-but-1-en-2-yl-2-ethyl-3-methylpyrrolidine;ethane
CID 177054111
3-[(2-ethyl-3-methylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122017839
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102787949
1-[2-(aminomethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102783447
3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid
CID 107069872
cyclopropyl-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738013
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-cyclobutylmethanone
CID 102786836
1-(4-methylpiperidin-1-yl)prop-2-yn-1-one
CID 126997659
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(4-methylcyclohexyl)methanone
CID 102737904

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The IUPAC name of 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one (CID 130676362) is 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one is C#CC(=O)N1CCC(C)C1CC.
What is the InChIKey of 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one?
The InChIKey is NYXVMLDWSLMOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-9-8(3)6-7-11(9)10(12)5-2/h2,8-9H,4,6-7H2,1,3H3.
What are the key properties of 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one?
1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one has a molecular weight of 165.24 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-3-methylpyrrolidin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 130676362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).