4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one

C17H18N2O2 — CID 168501082

IUPAC4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(N3CCCC3=O)c(C)c2)C1
InChIInChI=1S/C17H18N2O2/c1-3-13-10-17(21)19(11-13)14-6-7-15(12(2)9-14)18-8-4-5-16(18)20/h1,6-7,9,13H,4-5,8,10-11H2,2H3
InChIKeyUOAZNYYTEGMJHR-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.11
Rot. Bonds2

About 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one

4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one (PubChem CID 168501082) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
PubChem CID168501082
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(N3CCCC3=O)c(C)c2)C1
InChIInChI=1S/C17H18N2O2/c1-3-13-10-17(21)19(11-13)14-6-7-15(12(2)9-14)18-8-4-5-16(18)20/h1,6-7,9,13H,4-5,8,10-11H2,2H3
InChIKeyUOAZNYYTEGMJHR-UHFFFAOYSA-N
XLogP2.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18289629
4-ethynyl-1-(2-methyl-1H-indol-5-yl)pyrrolidin-2-one
CID 168501334
1-(4-iodo-2-methylphenyl)pyrrolidin-2-one
CID 146014874
2-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]isoindole-1,3-dione
CID 168519312
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one (CID 168501082) is 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(N3CCCC3=O)c(C)c2)C1.
What is the InChIKey of 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?
The InChIKey is UOAZNYYTEGMJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-13-10-17(21)19(11-13)14-6-7-15(12(2)9-14)18-8-4-5-16(18)20/h1,6-7,9,13H,4-5,8,10-11H2,2H3.
What are the key properties of 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one?
4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one has a molecular weight of 282.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168501082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).