Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate

C₁₈H₂₈N₂O₅ — CID 164561867

About Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate

Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate (PubChem CID 164561867) has the molecular formula C₁₈H₂₈N₂O₅ and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate
• PubChem CID: 164561867
• Molecular Formula: C₁₈H₂₈N₂O₅
• Molecular Weight: 352.43 g/mol
• Exact Mass: 352.20
• IUPAC Name: tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(/C=C2\CCN(C(=O)OC(C)(C)C)C2=O)C1
• InChI: InChI=1S/C18H28N2O5/c1-17(2,3)24-15(22)19-10-12(11-19)9-13-7-8-20(14(13)21)16(23)25-18(4,5)6/h9,12H,7-8,10-11H2,1-6H3/b13-9+
• InChIKey: HYIDVZNOZGOCNK-UKTHLTGXSA-N
• XLogP: 2.95
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.43
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate (CID 164561867) is tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(/C=C2\CCN(C(=O)OC(C)(C)C)C2=O)C1.

What is the InChIKey of Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate?

The InChIKey is HYIDVZNOZGOCNK-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-17(2,3)24-15(22)19-10-12(11-19)9-13-7-8-20(14(13)21)16(23)25-18(4,5)6/h9,12H,7-8,10-11H2,1-6H3/b13-9+.

What are the key properties of Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate?

Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3E)-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methylidene]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 164561867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164561867 — identifiers, structure, computed properties (public domain)

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