1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one

C11H18N2O — CID 3055062

IUPAC1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CC#CCN(C)C
InChIInChI=1S/C11H18N2O/c1-10-6-7-11(14)13(10)9-5-4-8-12(2)3/h10H,6-9H2,1-3H3
InChIKeyYYUALTZHLJSXFR-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.56
Rot. Bonds2

About 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one

1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one (PubChem CID 3055062) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one
PubChem CID3055062
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one
SMILESCC1CCC(=O)N1CC#CCN(C)C
InChIInChI=1S/C11H18N2O/c1-10-6-7-11(14)13(10)9-5-4-8-12(2)3/h10H,6-9H2,1-3H3
InChIKeyYYUALTZHLJSXFR-UHFFFAOYSA-N
XLogP0.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one (CID 3055062) is 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one is CC1CCC(=O)N1CC#CCN(C)C.
What is the InChIKey of 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one?
The InChIKey is YYUALTZHLJSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-10-6-7-11(14)13(10)9-5-4-8-12(2)3/h10H,6-9H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one?
1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one has a molecular weight of 194.28 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)but-2-ynyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 3055062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).