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

C30H28N2O4 — CID 171955968

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

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171955968) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171955968
• Molecular Formula: C30H28N2O4
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.20
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1nc2ccc(C3(O)CC4CCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc2o1
• InChI: InChI=1S/C30H28N2O4/c1-18-31-27-13-10-19(14-28(27)36-18)30(34)15-20-11-12-21(16-30)32(20)29(33)35-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-10,13-14,20-21,26,34H,11-12,15-17H2,1H3
• InChIKey: JFDGZUDYFMWMQJ-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171955968) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nc2ccc(C3(O)CC4CCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)cc2o1.

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

The InChIKey is JFDGZUDYFMWMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-18-31-27-13-10-19(14-28(27)36-18)30(34)15-20-11-12-21(16-30)32(20)29(33)35-17-26-24-8-4-2-6-22(24)23-7-3-5-9-25(23)26/h2-10,13-14,20-21,26,34H,11-12,15-17H2,1H3.

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

9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171955968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).