9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C28H33NO4 — CID 171966699

About 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171966699) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171966699
• Molecular Formula: C28H33NO4
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.24
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: CCOCCOCCC1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C28H33NO4/c1-2-31-15-16-32-14-13-20-17-21-11-12-22(18-20)29(21)28(30)33-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-10,17,21-22,27H,2,11-16,18-19H2,1H3
• InChIKey: YRTVLRSHZOKOHA-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171966699) is 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCOCCOCCC1=CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The InChIKey is YRTVLRSHZOKOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-2-31-15-16-32-14-13-20-17-21-11-12-22(18-20)29(21)28(30)33-19-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-10,17,21-22,27H,2,11-16,18-19H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyethoxy)ethyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171966699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).