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

C32H33NO3 — CID 171965575

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

9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 171965575) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• PubChem CID: 171965575
• Molecular Formula: C32H33NO3
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.25
• IUPAC Name: 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CCCOCc3ccccc3)CC1CC2
• InChI: InChI=1S/C32H33NO3/c34-32(36-22-31-29-14-6-4-12-27(29)28-13-5-7-15-30(28)31)33-25-16-17-26(33)20-24(19-25)11-8-18-35-21-23-9-2-1-3-10-23/h1-7,9-10,12-15,19,25-26,31H,8,11,16-18,20-22H2
• InChIKey: PNMUFIGSEYFGMR-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 171965575) is 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(CCCOCc3ccccc3)CC1CC2.

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

The InChIKey is PNMUFIGSEYFGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3/c34-32(36-22-31-29-14-6-4-12-27(29)28-13-5-7-15-30(28)31)33-25-16-17-26(33)20-24(19-25)11-8-18-35-21-23-9-2-1-3-10-23/h1-7,9-10,12-15,19,25-26,31H,8,11,16-18,20-22H2.

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

9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 171965575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).