1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate

C10H11NO3 — CID 15629524

IUPAC1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate
SMILESC#CC1CCC(=O)N1C(=C)OC(C)=O
InChIInChI=1S/C10H11NO3/c1-4-9-5-6-10(13)11(9)7(2)14-8(3)12/h1,9H,2,5-6H2,3H3
InChIKeyPQRXOSZXIOVGAA-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.64
Rot. Bonds2

About 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate

1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate (PubChem CID 15629524) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate.

Molecular Properties

Compound Name1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate
PubChem CID15629524
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate
SMILESC#CC1CCC(=O)N1C(=C)OC(C)=O
InChIInChI=1S/C10H11NO3/c1-4-9-5-6-10(13)11(9)7(2)14-8(3)12/h1,9H,2,5-6H2,3H3
InChIKeyPQRXOSZXIOVGAA-UHFFFAOYSA-N
XLogP0.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-5-ethenylpyrrolidin-2-one
CID 19861403
5-hydroxy-1-(2-methylprop-2-enoyl)pyrrolidin-2-one
CID 58165513
1-acetyl-5-fluoropyrrolidin-2-one
CID 45085880
CID 89146118
CID 89146118
1-acetyl-5-[3-(dimethylamino)prop-1-ynyl]pyrrolidin-2-one
CID 15629532
(5R)-5-ethynyl-1-pent-4-enylpyrrolidin-2-one
CID 134872444
6-methyl-1-(2-methylprop-2-enoyl)piperidin-2-one
CID 58165448
tert-butyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-6-oxopiperidine-1-carboxylate
CID 122395221
4-ethynyl-1-methylazetidin-2-one
CID 59755737
(2R)-2-(2-cyanopropan-2-yl)-5-oxopyrrolidine-1-carboxylic acid
CID 138487812
(3R,9S,9aR)-3-ethynyl-9-hydroxy-9a-(2-methylidenebutyl)-2,3,6,7,8,9-hexahydro-1H-pyrrolo[1,2-a]azepin-5-one
CID 56930114
methyl 1-(2-hydroxypropanoyl)-5-oxopyrrolidine-2-carboxylate
CID 91397358

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate?
The IUPAC name of 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate (CID 15629524) is 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate.
What is the SMILES notation for 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate?
The canonical SMILES for 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate is C#CC1CCC(=O)N1C(=C)OC(C)=O.
What is the InChIKey of 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate?
The InChIKey is PQRXOSZXIOVGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-4-9-5-6-10(13)11(9)7(2)14-8(3)12/h1,9H,2,5-6H2,3H3.
What are the key properties of 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate?
1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate has a molecular weight of 193.20 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-5-oxopyrrolidin-1-yl)ethenyl acetate is sourced from PubChem (CID 15629524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).