4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one

C13H13NO2 — CID 168500928

IUPAC4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc(OC)c2)C1
InChIInChI=1S/C13H13NO2/c1-3-10-7-13(15)14(9-10)11-5-4-6-12(8-11)16-2/h1,4-6,8,10H,7,9H2,2H3
InChIKeySEINNOLPOKVEOA-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.68
Rot. Bonds2

About 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one

4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one (PubChem CID 168500928) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
PubChem CID168500928
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cccc(OC)c2)C1
InChIInChI=1S/C13H13NO2/c1-3-10-7-13(15)14(9-10)11-5-4-6-12(8-11)16-2/h1,4-6,8,10H,7,9H2,2H3
InChIKeySEINNOLPOKVEOA-UHFFFAOYSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.68
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-tert-butyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 167374651
1-(3-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 169218000
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502814
2-[3-(4-ethynyl-2-oxopyrrolidin-1-yl)phenyl]acetic acid
CID 168502817
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168500772
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
(3S)-1-(3-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9376574
1-(3-methoxyphenyl)-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 46557998
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
(3R)-N-[2-(cyclopropanecarbonylamino)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 29128274

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one (CID 168500928) is 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one is C#CC1CC(=O)N(c2cccc(OC)c2)C1.
What is the InChIKey of 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is SEINNOLPOKVEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-3-10-7-13(15)14(9-10)11-5-4-6-12(8-11)16-2/h1,4-6,8,10H,7,9H2,2H3.
What are the key properties of 4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one?
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 215.25 g/mol, XLogP of 1.68, 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-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168500928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).