4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one

C14H15NO3S — CID 168500974

IUPAC4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C14H15NO3S/c1-3-11-8-14(16)15(9-11)10-12-4-6-13(7-5-12)19(2,17)18/h1,4-7,11H,8-10H2,2H3
InChIKeyFLTGPRDZPLESEH-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.07
Rot. Bonds3

About 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one

4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (PubChem CID 168500974) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
PubChem CID168500974
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C1
InChIInChI=1S/C14H15NO3S/c1-3-11-8-14(16)15(9-11)10-12-4-6-13(7-5-12)19(2,17)18/h1,4-7,11H,8-10H2,2H3
InChIKeyFLTGPRDZPLESEH-UHFFFAOYSA-N
XLogP1.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethynyl-2-oxopyrrolidin-1-yl)methyl]benzoic acid
CID 168501757
4-ethynyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
CID 168500349
[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675804
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
S-[[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666966
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
4-ethynyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-one
CID 168501340
1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501848
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
CID 168501746
4-ethynyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168501187
4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168501809

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one (CID 168500974) is 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is C#CC1CC(=O)N(Cc2ccc(S(C)(=O)=O)cc2)C1.
What is the InChIKey of 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is FLTGPRDZPLESEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-3-11-8-14(16)15(9-11)10-12-4-6-13(7-5-12)19(2,17)18/h1,4-7,11H,8-10H2,2H3.
What are the key properties of 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one?
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 277.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168500974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).