9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C28H25F3N2O3 — CID 171954488

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171954488) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171954488
• Molecular Formula: C28H25F3N2O3
• Molecular Weight: 494.51 g/mol
• Exact Mass: 494.18
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cccnc1C(F)(F)F)C2
• InChI: InChI=1S/C28H25F3N2O3/c29-28(30,31)25-24(10-5-13-32-25)27(35)14-17-11-12-18(15-27)33(17)26(34)36-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-10,13,17-18,23,35H,11-12,14-16H2
• InChIKey: BTMIFIDVBJWPNP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.51
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171954488) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cccnc1C(F)(F)F)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BTMIFIDVBJWPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c29-28(30,31)25-24(10-5-13-32-25)27(35)14-17-11-12-18(15-27)33(17)26(34)36-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-10,13,17-18,23,35H,11-12,14-16H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 494.51 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171954488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).