3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide

C20H28N2O3 — CID 54460719

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide
SMILESCC(C)(C)c1cc(C=C2CCN(C(N)=O)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H28N2O3/c1-19(2,3)14-10-12(11-15(16(14)23)20(4,5)6)9-13-7-8-22(17(13)24)18(21)25/h9-11,23H,7-8H2,1-6H3,(H2,21,25)
InChIKeyXBKGPGCIUGDNJU-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.68
Rot. Bonds1

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide (PubChem CID 54460719) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide
PubChem CID54460719
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide
SMILESCC(C)(C)c1cc(C=C2CCN(C(N)=O)C2=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H28N2O3/c1-19(2,3)14-10-12(11-15(16(14)23)20(4,5)6)9-13-7-8-22(17(13)24)18(21)25/h9-11,23H,7-8H2,1-6H3,(H2,21,25)
InChIKeyXBKGPGCIUGDNJU-UHFFFAOYSA-N
XLogP3.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide
CID 54323019
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-ethylpyrrolidin-2-one
CID 88520129
(3Z)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-methyl-2-oxo-N-phenylmethoxypyrrolidine-1-carboxamide
CID 19022095
(4E)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-methyloxazinan-3-one
CID 6439259
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-methylpyrrolidin-2-one
CID 142625324
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-[2-(oxan-2-yloxy)ethyl]pyrrolidin-2-one
CID 54093054
2,6-ditert-butyl-4-[(E)-(2-methyl-1,1-dioxo-1,2-thiazolidin-5-ylidene)methyl]phenol
CID 10689295
(5Z)-3-cyclopropyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18936371
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
CID 19610341
2,6-ditert-butyl-4-(2,2-diaminoethenyl)phenol
CID 88941839
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 139466693
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide (CID 54460719) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide is CC(C)(C)c1cc(C=C2CCN(C(N)=O)C2=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide?
The InChIKey is XBKGPGCIUGDNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-19(2,3)14-10-12(11-15(16(14)23)20(4,5)6)9-13-7-8-22(17(13)24)18(21)25/h9-11,23H,7-8H2,1-6H3,(H2,21,25).
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 54460719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).