4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one

C17H20N2O — CID 168502589

IUPAC4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2CN2CCCC2)C1
InChIInChI=1S/C17H20N2O/c1-2-14-11-17(20)19(12-14)16-8-4-3-7-15(16)13-18-9-5-6-10-18/h1,3-4,7-8,14H,5-6,9-13H2
InChIKeyXEXKKTIJLZLDOA-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.27
Rot. Bonds3

About 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one

4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one (PubChem CID 168502589) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
PubChem CID168502589
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2CN2CCCC2)C1
InChIInChI=1S/C17H20N2O/c1-2-14-11-17(20)19(12-14)16-8-4-3-7-15(16)13-18-9-5-6-10-18/h1,3-4,7-8,14H,5-6,9-13H2
InChIKeyXEXKKTIJLZLDOA-UHFFFAOYSA-N
XLogP2.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.27
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

4-hydroxy-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168703708
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168509230
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712710
5-oxo-1-[2-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-sulfonamide
CID 168719152
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
CID 168502446
4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168502443
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
1-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168719153
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
4-ethynyl-1-(7-hydroxynaphthalen-1-yl)pyrrolidin-2-one
CID 168502610

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one (CID 168502589) is 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one is C#CC1CC(=O)N(c2ccccc2CN2CCCC2)C1.
What is the InChIKey of 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
The InChIKey is XEXKKTIJLZLDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-14-11-17(20)19(12-14)16-8-4-3-7-15(16)13-18-9-5-6-10-18/h1,3-4,7-8,14H,5-6,9-13H2.
What are the key properties of 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one?
4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one has a molecular weight of 268.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168502589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).