[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate

C18H23NO3 — CID 122384978

IUPAC[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate
SMILESCCC1(/C=C/COC(C)=O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C18H23NO3/c1-3-18(10-7-13-22-15(2)20)11-12-19(17(18)21)14-16-8-5-4-6-9-16/h4-10H,3,11-14H2,1-2H3/b10-7+
InChIKeyUPFPBIOEDRJNBS-JXMROGBWSA-N
MW301.39 g/mol
LogP2.93
Rot. Bonds6

About [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate

[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate (PubChem CID 122384978) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate
PubChem CID122384978
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate
SMILESCCC1(/C=C/COC(C)=O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C18H23NO3/c1-3-18(10-7-13-22-15(2)20)11-12-19(17(18)21)14-16-8-5-4-6-9-16/h4-10H,3,11-14H2,1-2H3/b10-7+
InChIKeyUPFPBIOEDRJNBS-JXMROGBWSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.93
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

(3S)-1-benzyl-3-ethyl-3-[(E)-hex-1-enyl]pyrrolidin-2-one
CID 154732556
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
2-benzyl-8-ethyl-2-azaspiro[4.5]decan-1-one
CID 126703053
ethyl (E)-3-[2-[[(E)-3-(1-benzyl-3-ethyl-2-oxopiperidin-3-yl)prop-2-enylidene]amino]phenyl]prop-2-enoate
CID 162400193
1,4-dibenzyl-6-ethyl-6-phenyl-1,4-diazepane-5,7-dione
CID 11971389
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
ethyl 2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219402
ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
CID 15811875

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate?
The IUPAC name of [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate (CID 122384978) is [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate is CCC1(/C=C/COC(C)=O)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate?
The InChIKey is UPFPBIOEDRJNBS-JXMROGBWSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-18(10-7-13-22-15(2)20)11-12-19(17(18)21)14-16-8-5-4-6-9-16/h4-10H,3,11-14H2,1-2H3/b10-7+.
What are the key properties of [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate?
[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate has a molecular weight of 301.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate is sourced from PubChem (CID 122384978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).