9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H28N2O4 — CID 171941759

About 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171941759) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171941759
• Molecular Formula: C31H28N2O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1nc2ccc(C(=O)C3CC4CCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc2o1
• InChI: InChI=1S/C31H28N2O4/c1-18-32-28-13-10-19(16-29(28)37-18)30(34)20-14-21-11-12-22(15-20)33(21)31(35)36-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-10,13,16,20-22,27H,11-12,14-15,17H2,1H3
• InChIKey: CDAZIWIFWQOFBN-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 72.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171941759) is 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nc2ccc(C(=O)C3CC4CCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc2o1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is CDAZIWIFWQOFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-18-32-28-13-10-19(16-29(28)37-18)30(34)20-14-21-11-12-22(15-20)33(21)31(35)36-17-27-25-8-4-2-6-23(25)24-7-3-5-9-26(24)27/h2-10,13,16,20-22,27H,11-12,14-15,17H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171941759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).