9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C30H28FNO3 — CID 171965944

About 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965944) has the molecular formula C30H28FNO3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171965944
• Molecular Formula: C30H28FNO3
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.21
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: CCOc1ccc(F)cc1C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C30H28FNO3/c1-2-34-29-14-11-20(31)17-27(29)19-15-21-12-13-22(16-19)32(21)30(33)35-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-11,14-15,17,21-22,28H,2,12-13,16,18H2,1H3
• InChIKey: WAGSCZNTSPZZLJ-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965944) is 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOc1ccc(F)cc1C1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is WAGSCZNTSPZZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO3/c1-2-34-29-14-11-20(31)17-27(29)19-15-21-12-13-22(16-19)32(21)30(33)35-18-28-25-9-5-3-7-23(25)24-8-4-6-10-26(24)28/h3-11,14-15,17,21-22,28H,2,12-13,16,18H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 6.79, 5 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-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).