4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one

C12H18N2O — CID 91620010

IUPAC4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one
SMILESCC1CC(=O)N1CC#CCC1CCNC1
InChIInChI=1S/C12H18N2O/c1-10-8-12(15)14(10)7-3-2-4-11-5-6-13-9-11/h10-11,13H,4-9H2,1H3
InChIKeyWKXKXDFGJRAGHE-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.61
Rot. Bonds2

About 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one

4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one (PubChem CID 91620010) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one.

Molecular Properties

Compound Name4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one
PubChem CID91620010
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one
SMILESCC1CC(=O)N1CC#CCC1CCNC1
InChIInChI=1S/C12H18N2O/c1-10-8-12(15)14(10)7-3-2-4-11-5-6-13-9-11/h10-11,13H,4-9H2,1H3
InChIKeyWKXKXDFGJRAGHE-UHFFFAOYSA-N
XLogP0.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(hydroxymethyl)-4-methylazetidin-2-one
CID 163686029
4-piperidin-3-ylbut-2-yn-1-amine
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1-(4-methylpiperidin-3-yl)pyrrolidine-2,5-dione
CID 63329933
(3R)-3-[2-[(3R)-pyrrolidin-3-yl]ethyl]pyrrolidine
CID 129415517
2-(pyrrolidin-3-ylmethyl)-1,2-oxazolidin-3-one
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ethane;3-ethylpyrrolidine
CID 143803201
3-methyl-1-(pyrrolidin-3-ylmethyl)-1,4-diazepan-2-one
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3,4-dimethyl-1-(pyrrolidin-3-ylmethyl)pyrrolidine
CID 79188343
2-(pyrrolidin-3-ylmethyl)oxazinan-3-one
CID 105441244
5-methyl-2-pyrrolidin-3-ylpyrazolidin-3-one
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CID 63624009

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one?
The IUPAC name of 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one (CID 91620010) is 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one.
What is the SMILES notation for 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one?
The canonical SMILES for 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one is CC1CC(=O)N1CC#CCC1CCNC1.
What is the InChIKey of 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one?
The InChIKey is WKXKXDFGJRAGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-10-8-12(15)14(10)7-3-2-4-11-5-6-13-9-11/h10-11,13H,4-9H2,1H3.
What are the key properties of 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one?
4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one has a molecular weight of 206.29 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-pyrrolidin-3-ylbut-2-ynyl)azetidin-2-one is sourced from PubChem (CID 91620010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).