tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate

C33H33N3O3 — CID 20872897

About tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate

tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate (PubChem CID 20872897) has the molecular formula C33H33N3O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate
• PubChem CID: 20872897
• Molecular Formula: C33H33N3O3
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.25
• IUPAC Name: tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC/C(=C/c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O
• InChI: InChI=1S/C33H33N3O3/c1-32(2,3)39-31(38)36-21-13-14-25(30(36)37)22-29-23-35(24-34-29)33(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-12,15-20,22-24H,13-14,21H2,1-3H3/b25-22-
• InChIKey: JAOUZLVHDVSQQI-LVWGJNHUSA-N
• XLogP: 6.66
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate (CID 20872897) is tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC/C(=C/c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O.

What is the InChIKey of tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate?

The InChIKey is JAOUZLVHDVSQQI-LVWGJNHUSA-N. The full InChI is InChI=1S/C33H33N3O3/c1-32(2,3)39-31(38)36-21-13-14-25(30(36)37)22-29-23-35(24-34-29)33(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-12,15-20,22-24H,13-14,21H2,1-3H3/b25-22-.

What are the key properties of tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate?

tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 20872897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).