ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate

C15H17NO3 — CID 168684150

IUPACethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
SMILESC=CC1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C15H17NO3/c1-3-11-9-14(17)16(10-11)13-7-5-12(6-8-13)15(18)19-4-2/h3,5-8,11H,1,4,9-10H2,2H3
InChIKeyVVDHVYKVUXODRF-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.40
Rot. Bonds4

About ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate

ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168684150) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168684150
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
SMILESC=CC1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1
InChIInChI=1S/C15H17NO3/c1-3-11-9-14(17)16(10-11)13-7-5-12(6-8-13)15(18)19-4-2/h3,5-8,11H,1,4,9-10H2,2H3
InChIKeyVVDHVYKVUXODRF-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168683979
(3S)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7232453
ethyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168672815
ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684142
4-ethenyl-1-(4-propylphenyl)pyrrolidin-2-one
CID 168684103
ethyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-4-carboxylate
CID 168684151
[2-(4-methylphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4043923
ethyl 4-[[1-(4-acetylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 113188983
methyl 5-(4-ethenyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168684351
4-ethenyl-1-(4-methylsulfonylphenyl)pyrrolidin-2-one
CID 168684610
butyl 4-(4-amino-2-oxopyrrolidin-1-yl)benzoate
CID 168699215
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate (CID 168684150) is ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate is C=CC1CC(=O)N(c2ccc(C(=O)OCC)cc2)C1.
What is the InChIKey of ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is VVDHVYKVUXODRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-11-9-14(17)16(10-11)13-7-5-12(6-8-13)15(18)19-4-2/h3,5-8,11H,1,4,9-10H2,2H3.
What are the key properties of ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate?
ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168684150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).