1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one

C10H15NO — CID 127015121

IUPAC1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(CC)C1
InChIInChI=1S/C10H15NO/c1-3-5-10(12)11-7-6-9(4-2)8-11/h9H,4,6-8H2,1-2H3
InChIKeyNQBCQXBQBPZVKO-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.27
Rot. Bonds1

About 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one

1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one (PubChem CID 127015121) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one
PubChem CID127015121
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(CC)C1
InChIInChI=1S/C10H15NO/c1-3-5-10(12)11-7-6-9(4-2)8-11/h9H,4,6-8H2,1-2H3
InChIKeyNQBCQXBQBPZVKO-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

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989683
ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 142291069
1-(3-hydroxypyrrolidin-1-yl)but-2-yn-1-one
CID 107989544
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989624
1-(3-ethylpyrrolidin-1-yl)propan-1-one
CID 90392056
1-(4-hydroxy-3-methylpiperidin-1-yl)but-2-yn-1-one
CID 107989675
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
1-(3-ethylpyrrolidin-1-yl)-2-iodoethanone
CID 134471128
ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 178118742
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one
CID 130691830

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one (CID 127015121) is 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCC(CC)C1.
What is the InChIKey of 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one?
The InChIKey is NQBCQXBQBPZVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-3-5-10(12)11-7-6-9(4-2)8-11/h9H,4,6-8H2,1-2H3.
What are the key properties of 1-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one?
1-(3-ethylpyrrolidin-1-yl)but-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-(3-ethylpyrrolidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 127015121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).