4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one

C17H20N2O — CID 168502435

IUPAC4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2N2CCCCC2)C1
InChIInChI=1S/C17H20N2O/c1-2-14-12-17(20)19(13-14)16-9-5-4-8-15(16)18-10-6-3-7-11-18/h1,4-5,8-9,14H,3,6-7,10-13H2
InChIKeyHKXPFWJKKSQMKT-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.66
Rot. Bonds2

About 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one

4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one (PubChem CID 168502435) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
PubChem CID168502435
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2N2CCCCC2)C1
InChIInChI=1S/C17H20N2O/c1-2-14-12-17(20)19(13-14)16-9-5-4-8-15(16)18-10-6-3-7-11-18/h1,4-5,8-9,14H,3,6-7,10-13H2
InChIKeyHKXPFWJKKSQMKT-UHFFFAOYSA-N
XLogP2.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.66
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-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168502589
4-hydroxy-1-(2-pyrrolidin-1-ylphenyl)pyrrolidin-2-one
CID 168703559
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
(3R)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carbonyl chloride
CID 94077588
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
4-ethynyl-1-(3-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168501375
4-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
CID 168502446
4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168502443
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one (CID 168502435) is 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one is C#CC1CC(=O)N(c2ccccc2N2CCCCC2)C1.
What is the InChIKey of 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one?
The InChIKey is HKXPFWJKKSQMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-2-14-12-17(20)19(13-14)16-9-5-4-8-15(16)18-10-6-3-7-11-18/h1,4-5,8-9,14H,3,6-7,10-13H2.
What are the key properties of 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one?
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one has a molecular weight of 268.36 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168502435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).