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

C33H31NO3 — CID 171963138

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

9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171963138) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171963138
• Molecular Formula: C33H31NO3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.23
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1ccc3ccccc3c1)C2
• InChI: InChI=1S/C33H31NO3/c35-32(37-21-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31)34-25-15-16-26(34)20-33(36,19-25)18-22-13-14-23-7-1-2-8-24(23)17-22/h1-14,17,25-26,31,36H,15-16,18-21H2
• InChIKey: XGNAYEPTYQEWJV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171963138) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1ccc3ccccc3c1)C2.

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

The InChIKey is XGNAYEPTYQEWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO3/c35-32(37-21-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31)34-25-15-16-26(34)20-33(36,19-25)18-22-13-14-23-7-1-2-8-24(23)17-22/h1-14,17,25-26,31,36H,15-16,18-21H2.

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

9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171963138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).