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

C35H41NO3 — CID 171957214

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

9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171957214) has the molecular formula C35H41NO3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171957214
• Molecular Formula: C35H41NO3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.31
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CCCCCCc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C35H41NO3/c1-2-3-4-5-11-25-18-20-26(21-19-25)35(38)22-27-12-10-13-28(23-35)36(27)34(37)39-24-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)33/h6-9,14-21,27-28,33,38H,2-5,10-13,22-24H2,1H3
• InChIKey: MXQYZFXUQQRXNC-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171957214) is 9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCCCCc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1.

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

The InChIKey is MXQYZFXUQQRXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO3/c1-2-3-4-5-11-25-18-20-26(21-19-25)35(38)22-27-12-10-13-28(23-35)36(27)34(37)39-24-33-31-16-8-6-14-29(31)30-15-7-9-17-32(30)33/h6-9,14-21,27-28,33,38H,2-5,10-13,22-24H2,1H3.

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

9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 523.72 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171957214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).