9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C29H26FNO3 — CID 171966317

About 9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171966317) has the molecular formula C29H26FNO3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171966317
• Molecular Formula: C29H26FNO3
• Molecular Weight: 455.53 g/mol
• Exact Mass: 455.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: COc1cccc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1F
• InChI: InChI=1S/C29H26FNO3/c1-33-27-12-6-11-21(28(27)30)18-15-19-13-14-20(16-18)31(19)29(32)34-17-26-24-9-4-2-7-22(24)23-8-3-5-10-25(23)26/h2-12,15,19-20,26H,13-14,16-17H2,1H3
• InChIKey: HZRIFPRDYZEKCI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.53
LogP ≤ 5	6.40
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-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171966317) is 9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is COc1cccc(C2=CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1F.

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

The InChIKey is HZRIFPRDYZEKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3/c1-33-27-12-6-11-21(28(27)30)18-15-19-13-14-20(16-18)31(19)29(32)34-17-26-24-9-4-2-7-22(24)23-8-3-5-10-25(23)26/h2-12,15,19-20,26H,13-14,16-17H2,1H3.

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

9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 6.40, 4 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-fluoro-3-methoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171966317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).