9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C33H36N2O4 — CID 171957289

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171957289) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171957289
• Molecular Formula: C33H36N2O4
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.27
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccc(N3CCOCC3)cc1)C2
• InChI: InChI=1S/C33H36N2O4/c36-32(39-22-31-29-10-3-1-8-27(29)28-9-2-4-11-30(28)31)35-25-6-5-7-26(35)21-33(37,20-25)23-12-14-24(15-13-23)34-16-18-38-19-17-34/h1-4,8-15,25-26,31,37H,5-7,16-22H2
• InChIKey: OBOFTPXRLJYZFL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171957289) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCCC1CC(O)(c1ccc(N3CCOCC3)cc1)C2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is OBOFTPXRLJYZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O4/c36-32(39-22-31-29-10-3-1-8-27(29)28-9-2-4-11-30(28)31)35-25-6-5-7-26(35)21-33(37,20-25)23-12-14-24(15-13-23)34-16-18-38-19-17-34/h1-4,8-15,25-26,31,37H,5-7,16-22H2.

What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 524.66 g/mol, XLogP of 5.68, 4 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-(4-morpholin-4-ylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171957289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).