9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H27F2NO3 — CID 171961708

About 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171961708) has the molecular formula C29H27F2NO3 and a molecular weight of 475.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171961708
• Molecular Formula: C29H27F2NO3
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C29H27F2NO3/c30-19-11-18(12-20(31)13-19)14-29(34)15-21-9-10-22(16-29)32(21)28(33)35-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-8,11-13,21-22,27,34H,9-10,14-17H2
• InChIKey: RUJXWUXUCKSIBJ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171961708) is 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1cc(F)cc(F)c1)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RUJXWUXUCKSIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO3/c30-19-11-18(12-20(31)13-19)14-29(34)15-21-9-10-22(16-29)32(21)28(33)35-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-8,11-13,21-22,27,34H,9-10,14-17H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 475.54 g/mol, XLogP of 5.81, 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-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171961708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).