tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate

C16H21NO6 — CID 140669855

IUPACtert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC1=CC(O/C=C2\CC(C)N(C(=O)OC(C)(C)C)C2=O)OC1=O
InChIInChI=1S/C16H21NO6/c1-9-6-12(22-14(9)19)21-8-11-7-10(2)17(13(11)18)15(20)23-16(3,4)5/h6,8,10,12H,7H2,1-5H3/b11-8+
InChIKeyQFIKTEUUUUBWOZ-DHZHZOJOSA-N
MW323.35 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate

tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate (PubChem CID 140669855) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate
PubChem CID140669855
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Nametert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC1=CC(O/C=C2\CC(C)N(C(=O)OC(C)(C)C)C2=O)OC1=O
InChIInChI=1S/C16H21NO6/c1-9-6-12(22-14(9)19)21-8-11-7-10(2)17(13(11)18)15(20)23-16(3,4)5/h6,8,10,12H,7H2,1-5H3/b11-8+
InChIKeyQFIKTEUUUUBWOZ-DHZHZOJOSA-N
XLogP2.27
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate (CID 140669855) is tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate is CC1=CC(O/C=C2\CC(C)N(C(=O)OC(C)(C)C)C2=O)OC1=O.
What is the InChIKey of tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is QFIKTEUUUUBWOZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H21NO6/c1-9-6-12(22-14(9)19)21-8-11-7-10(2)17(13(11)18)15(20)23-16(3,4)5/h6,8,10,12H,7H2,1-5H3/b11-8+.
What are the key properties of tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-5-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 140669855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).