tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate

C26H35N5O5 — CID 76819389

About tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 76819389) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 76819389
• Molecular Formula: C26H35N5O5
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.26
• IUPAC Name: tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate
• SMILES: COc1cc(C=C2CCCN(C3CN(C(=O)OC(C)(C)C)CC3ON)C2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H35N5O5/c1-17-13-30(16-28-17)20-9-8-18(12-22(20)34-5)11-19-7-6-10-31(24(19)32)21-14-29(15-23(21)36-27)25(33)35-26(2,3)4/h8-9,11-13,16,21,23H,6-7,10,14-15,27H2,1-5H3
• InChIKey: XESANRPOFFUOGQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate (CID 76819389) is tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate is COc1cc(C=C2CCCN(C3CN(C(=O)OC(C)(C)C)CC3ON)C2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is XESANRPOFFUOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-17-13-30(16-28-17)20-9-8-18(12-22(20)34-5)11-19-7-6-10-31(24(19)32)21-14-29(15-23(21)36-27)25(33)35-26(2,3)4/h8-9,11-13,16,21,23H,6-7,10,14-15,27H2,1-5H3.

What are the key properties of tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-aminooxy-4-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76819389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).