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

C15H19NO6 — CID 123734478

IUPACtert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC1=CC(OC=C2CCN(C(=O)OC(C)(C)C)C2=O)OC1=O
InChIInChI=1S/C15H19NO6/c1-9-7-11(21-13(9)18)20-8-10-5-6-16(12(10)17)14(19)22-15(2,3)4/h7-8,11H,5-6H2,1-4H3
InChIKeyVDHQMWIBCNLCBG-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.88
Rot. Bonds2

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

tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate (PubChem CID 123734478) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate
PubChem CID123734478
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Nametert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC1=CC(OC=C2CCN(C(=O)OC(C)(C)C)C2=O)OC1=O
InChIInChI=1S/C15H19NO6/c1-9-7-11(21-13(9)18)20-8-10-5-6-16(12(10)17)14(19)22-15(2,3)4/h7-8,11H,5-6H2,1-4H3
InChIKeyVDHQMWIBCNLCBG-UHFFFAOYSA-N
XLogP1.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.88
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate (CID 123734478) is tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate is CC1=CC(OC=C2CCN(C(=O)OC(C)(C)C)C2=O)OC1=O.
What is the InChIKey of tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is VDHQMWIBCNLCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-9-7-11(21-13(9)18)20-8-10-5-6-16(12(10)17)14(19)22-15(2,3)4/h7-8,11H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 123734478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).