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'}

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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).