9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H37NO3 — CID 171959558

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171959558) has the molecular formula C31H37NO3 and a molecular weight of 471.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171959558
• Molecular Formula: C31H37NO3
• Molecular Weight: 471.64 g/mol
• Exact Mass: 471.28
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CCCCCC#CCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C31H37NO3/c1-2-3-4-5-6-11-19-31(34)20-23-13-12-14-24(21-31)32(23)30(33)35-22-29-27-17-9-7-15-25(27)26-16-8-10-18-28(26)29/h7-10,15-18,23-24,29,34H,2-5,12-14,19-22H2,1H3
• InChIKey: JDHABIQDVZONFA-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.64
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171959558) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCCCC#CCC1(O)CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is JDHABIQDVZONFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO3/c1-2-3-4-5-6-11-19-31(34)20-23-13-12-14-24(21-31)32(23)30(33)35-22-29-27-17-9-7-15-25(27)26-16-8-10-18-28(26)29/h7-10,15-18,23-24,29,34H,2-5,12-14,19-22H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 3-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 6.66, 6 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-hydroxy-3-oct-2-ynyl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171959558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).