4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one

C16H14N2O2 — CID 168501130

IUPAC4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C16H14N2O2/c1-3-12-8-15(19)18(10-12)16-9-14(17-20-16)13-6-4-11(2)5-7-13/h1,4-7,9,12H,8,10H2,2H3
InChIKeyCKCYAGQDLGGKDS-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.64
Rot. Bonds2

About 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one

4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one (PubChem CID 168501130) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
PubChem CID168501130
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C16H14N2O2/c1-3-12-8-15(19)18(10-12)16-9-14(17-20-16)13-6-4-11(2)5-7-13/h1,4-7,9,12H,8,10H2,2H3
InChIKeyCKCYAGQDLGGKDS-UHFFFAOYSA-N
XLogP2.64
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.64
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

methyl 1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-oxopyrrolidine-3-carboxylate
CID 168693705
1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-5-oxopyrrolidine-3-sulfonamide
CID 168717692
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
4-(aminomethyl)-1-[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168659597
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135
4-(chloromethyl)-1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 168509278
1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715871
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
5-oxo-1-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-3-sulfonamide
CID 168719208
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501179

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one (CID 168501130) is 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one is C#CC1CC(=O)N(c2cc(-c3ccc(C)cc3)no2)C1.
What is the InChIKey of 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one?
The InChIKey is CKCYAGQDLGGKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-3-12-8-15(19)18(10-12)16-9-14(17-20-16)13-6-4-11(2)5-7-13/h1,4-7,9,12H,8,10H2,2H3.
What are the key properties of 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one?
4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one has a molecular weight of 266.30 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[3-(4-methylphenyl)-1,2-oxazol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 168501130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).