tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C20H22F5NO2 — CID 171968533

About tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171968533) has the molecular formula C20H22F5NO2 and a molecular weight of 403.39 g/mol. Its IUPAC name is tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• PubChem CID: 171968533
• Molecular Formula: C20H22F5NO2
• Molecular Weight: 403.39 g/mol
• Exact Mass: 403.16
• IUPAC Name: tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2C=C(Cc3c(F)c(F)c(F)c(F)c3F)CC1CCC2
• InChI: InChI=1S/C20H22F5NO2/c1-20(2,3)28-19(27)26-11-5-4-6-12(26)8-10(7-11)9-13-14(21)16(23)18(25)17(24)15(13)22/h7,11-12H,4-6,8-9H2,1-3H3
• InChIKey: PQNWYUVPUKUIRX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.39
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The IUPAC name of tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171968533) is tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

What is the SMILES notation for tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The canonical SMILES for tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(Cc3c(F)c(F)c(F)c(F)c3F)CC1CCC2.

What is the InChIKey of tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

The InChIKey is PQNWYUVPUKUIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5NO2/c1-20(2,3)28-19(27)26-11-5-4-6-12(26)8-10(7-11)9-13-14(21)16(23)18(25)17(24)15(13)22/h7,11-12H,4-6,8-9H2,1-3H3.

What are the key properties of tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?

tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 403.39 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2,3,4,5,6-pentafluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171968533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).