1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one

C15H15NO2 — CID 168501746

IUPAC1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C15H15NO2/c1-2-11-8-15(17)16(9-11)10-12-3-4-14-13(7-12)5-6-18-14/h1,3-4,7,11H,5-6,8-10H2
InChIKeyBTTKSGASTLXNMV-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.60
Rot. Bonds2

About 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one

1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501746) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501746
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccc3c(c2)CCO3)C1
InChIInChI=1S/C15H15NO2/c1-2-11-8-15(17)16(9-11)10-12-3-4-14-13(7-12)5-6-18-14/h1,3-4,7,11H,5-6,8-10H2
InChIKeyBTTKSGASTLXNMV-UHFFFAOYSA-N
XLogP1.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.60
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-(bromomethyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-2-one
CID 168505067
4-(aminomethyl)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-2-one
CID 83552164
4-ethynyl-1-[(3-phenylphenyl)methyl]pyrrolidin-2-one
CID 168501804
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)azetidin-3-amine
CID 65244917
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709473
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712077
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1,2-thiazol-3-one
CID 15987387
2-(2,3-dihydro-1-benzofuran-5-yl)acetonitrile
CID 10986528
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663160
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
1-[2-(4-bromophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501644

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one (CID 168501746) is 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(Cc2ccc3c(c2)CCO3)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is BTTKSGASTLXNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-2-11-8-15(17)16(9-11)10-12-3-4-14-13(7-12)5-6-18-14/h1,3-4,7,11H,5-6,8-10H2.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one?
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 241.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).