3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide

C23H34N2O4 — CID 54323019

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)N(O)C(=O)N1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C23H34N2O4/c1-14(2)25(29)21(28)24-10-9-16(20(24)27)11-15-12-17(22(3,4)5)19(26)18(13-15)23(6,7)8/h11-14,26,29H,9-10H2,1-8H3
InChIKeySSYNVTQKRCALQT-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.82
Rot. Bonds2

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 54323019) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide
PubChem CID54323019
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)N(O)C(=O)N1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
InChIInChI=1S/C23H34N2O4/c1-14(2)25(29)21(28)24-10-9-16(20(24)27)11-15-12-17(22(3,4)5)19(26)18(13-15)23(6,7)8/h11-14,26,29H,9-10H2,1-8H3
InChIKeySSYNVTQKRCALQT-UHFFFAOYSA-N
XLogP4.82
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide (CID 54323019) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide is CC(C)N(O)C(=O)N1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide?
The InChIKey is SSYNVTQKRCALQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-14(2)25(29)21(28)24-10-9-16(20(24)27)11-15-12-17(22(3,4)5)19(26)18(13-15)23(6,7)8/h11-14,26,29H,9-10H2,1-8H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-N-hydroxy-2-oxo-N-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 54323019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).