tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C49H54F6N4O6 — CID 157267070

About tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene

tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 157267070) has the molecular formula C49H54F6N4O6 and a molecular weight of 908.98 g/mol. Its IUPAC name is tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 157267070
• Molecular Formula: C49H54F6N4O6
• Molecular Weight: 908.98 g/mol
• Exact Mass: 908.39
• IUPAC Name: tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CC(C)(C)OC(=O)N1C2C=CC1c1cc(F)c(F)cc12.CC(C)(C)OC(=O)N1C2CCC1c1cc(F)c(F)cc12.CC(C)(C)OC(=O)n1cccc1.Fc1cc2c(cc1F)C1CCC2N1
• InChI: InChI=1S/C15H17F2NO2.C15H15F2NO2.C10H9F2N.C9H13NO2/c2*1-15(2,3)20-14(19)18-12-4-5-13(18)9-7-11(17)10(16)6-8(9)12;11-7-3-5-6(4-8(7)12)10-2-1-9(5)13-10;1-9(2,3)12-8(11)10-6-4-5-7-10/h6-7,12-13H,4-5H2,1-3H3;4-7,12-13H,1-3H3;3-4,9-10,13H,1-2H2;4-7H,1-3H3
• InChIKey: AYCPYVXMQXJCBW-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 102.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.98
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The IUPAC name of tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 157267070) is tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC(C)(C)OC(=O)N1C2C=CC1c1cc(F)c(F)cc12.CC(C)(C)OC(=O)N1C2CCC1c1cc(F)c(F)cc12.CC(C)(C)OC(=O)n1cccc1.Fc1cc2c(cc1F)C1CCC2N1.

What is the InChIKey of tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The InChIKey is AYCPYVXMQXJCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2.C15H15F2NO2.C10H9F2N.C9H13NO2/c2*1-15(2,3)20-14(19)18-12-4-5-13(18)9-7-11(17)10(16)6-8(9)12;11-7-3-5-6(4-8(7)12)10-2-1-9(5)13-10;1-9(2,3)12-8(11)10-6-4-5-7-10/h6-7,12-13H,4-5H2,1-3H3;4-7,12-13H,1-3H3;3-4,9-10,13H,1-2H2;4-7H,1-3H3.

What are the key properties of tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 908.98 g/mol, XLogP of 12.67, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate;tert-butyl 4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11-carboxylate;tert-butyl pyrrole-1-carboxylate;4,5-difluoro-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 157267070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).