1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one

C15H17NO3 — CID 174253936

IUPAC1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one
SMILESCCOC1(C)CN(Cc2ccccc2)C(=C=O)C1=O
InChIInChI=1S/C15H17NO3/c1-3-19-15(2)11-16(13(10-17)14(15)18)9-12-7-5-4-6-8-12/h4-8H,3,9,11H2,1-2H3
InChIKeyXMIKMDIEQWUMKI-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.58
Rot. Bonds4

About 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one

1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one (PubChem CID 174253936) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one.

Molecular Properties

Compound Name1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one
PubChem CID174253936
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one
SMILESCCOC1(C)CN(Cc2ccccc2)C(=C=O)C1=O
InChIInChI=1S/C15H17NO3/c1-3-19-15(2)11-16(13(10-17)14(15)18)9-12-7-5-4-6-8-12/h4-8H,3,9,11H2,1-2H3
InChIKeyXMIKMDIEQWUMKI-UHFFFAOYSA-N
XLogP1.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one?
The IUPAC name of 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one (CID 174253936) is 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one.
What is the SMILES notation for 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one?
The canonical SMILES for 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one is CCOC1(C)CN(Cc2ccccc2)C(=C=O)C1=O.
What is the InChIKey of 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one?
The InChIKey is XMIKMDIEQWUMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-19-15(2)11-16(13(10-17)14(15)18)9-12-7-5-4-6-8-12/h4-8H,3,9,11H2,1-2H3.
What are the key properties of 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one?
1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one has a molecular weight of 259.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethoxy-4-methyl-2-(oxomethylidene)pyrrolidin-3-one is sourced from PubChem (CID 174253936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).