9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H27NO4 — CID 171960022

About 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171960022) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171960022
• Molecular Formula: C30H27NO4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.19
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1ccc3occc3c1)C2
• InChI: InChI=1S/C30H27NO4/c32-29(35-18-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27)31-21-10-11-22(31)17-30(33,16-21)20-9-12-28-19(15-20)13-14-34-28/h1-9,12-15,21-22,27,33H,10-11,16-18H2
• InChIKey: BEMMBOQSAXMDJA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 62.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171960022) is 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1ccc3occc3c1)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BEMMBOQSAXMDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c32-29(35-18-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27)31-21-10-11-22(31)17-30(33,16-21)20-9-12-28-19(15-20)13-14-34-28/h1-9,12-15,21-22,27,33H,10-11,16-18H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 6.20, 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-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171960022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).