9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C30H28FNO3 — CID 171965939

About 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965939) has the molecular formula C30H28FNO3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171965939
• Molecular Formula: C30H28FNO3
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.21
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CCOc3ccc(F)cc3)CC1CC2
• InChI: InChI=1S/C30H28FNO3/c31-21-9-13-24(14-10-21)34-16-15-20-17-22-11-12-23(18-20)32(22)30(33)35-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-10,13-14,17,22-23,29H,11-12,15-16,18-19H2
• InChIKey: FZZZAVFYXXBYCF-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965939) is 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CCOc3ccc(F)cc3)CC1CC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is FZZZAVFYXXBYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO3/c31-21-9-13-24(14-10-21)34-16-15-20-17-22-11-12-23(18-20)32(22)30(33)35-19-29-27-7-3-1-5-25(27)26-6-2-4-8-28(26)29/h1-10,13-14,17,22-23,29H,11-12,15-16,18-19H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[2-(4-fluorophenoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).