9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H38N2O4 — CID 171956540

About 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956540) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171956540
• Molecular Formula: C33H38N2O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.28
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CN(C)CCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C33H38N2O4/c1-34(2)18-19-38-26-16-14-23(15-17-26)33(37)20-24-8-7-9-25(21-33)35(24)32(36)39-22-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-6,10-17,24-25,31,37H,7-9,18-22H2,1-2H3
• InChIKey: LXBXBSSICMGPMG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956540) is 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CN(C)CCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is LXBXBSSICMGPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-34(2)18-19-38-26-16-14-23(15-17-26)33(37)20-24-8-7-9-25(21-33)35(24)32(36)39-22-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31/h3-6,10-17,24-25,31,37H,7-9,18-22H2,1-2H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 5.78, 7 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-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).