1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one

C19H27NO2 — CID 13258742

IUPAC1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one
SMILESCC/C=C/CCC1CC(OCC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H27NO2/c1-3-5-6-10-13-17-14-18(22-4-2)20(19(17)21)15-16-11-8-7-9-12-16/h5-9,11-12,17-18H,3-4,10,13-15H2,1-2H3/b6-5+
InChIKeyHJKLHBREBBPIAU-AATRIKPKSA-N
MW301.43 g/mol
LogP4.14
Rot. Bonds8

About 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one

1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one (PubChem CID 13258742) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one
PubChem CID13258742
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one
SMILESCC/C=C/CCC1CC(OCC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H27NO2/c1-3-5-6-10-13-17-14-18(22-4-2)20(19(17)21)15-16-11-8-7-9-12-16/h5-9,11-12,17-18H,3-4,10,13-15H2,1-2H3/b6-5+
InChIKeyHJKLHBREBBPIAU-AATRIKPKSA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-1-benzyl-3,4-diethylazetidin-2-one
CID 45095274
(3S,5R)-1-benzyl-5-ethyl-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pyrrolidin-2-one
CID 59951644
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700
(3R,4R)-5-[(E)-hept-4-enyl]-5-hydroxy-1-methyl-3,4-bis(phenylmethoxy)pyrrolidin-2-one
CID 15685619
(4R,5S)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060614
(4R,5R)-1-benzyl-5-ethyl-4-phenylmethoxypyrrolidin-2-one
CID 101060621
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255
1-benzyl-4-ethyl-6-phenylpiperidin-3-one
CID 170718651
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
(3R)-1-benzyl-3-diethoxyphosphoryl-4-phenylazetidin-2-one
CID 101371767
(1R,4S,5R)-2-benzyl-5-methoxy-2-azabicyclo[2.2.2]octan-3-one
CID 50937013

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one (CID 13258742) is 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one is CC/C=C/CCC1CC(OCC)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one?
The InChIKey is HJKLHBREBBPIAU-AATRIKPKSA-N. The full InChI is InChI=1S/C19H27NO2/c1-3-5-6-10-13-17-14-18(22-4-2)20(19(17)21)15-16-11-8-7-9-12-16/h5-9,11-12,17-18H,3-4,10,13-15H2,1-2H3/b6-5+.
What are the key properties of 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one?
1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one has a molecular weight of 301.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethoxy-3-[(E)-hex-3-enyl]pyrrolidin-2-one is sourced from PubChem (CID 13258742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).