9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C30H26F3NO4 — CID 171965262

About 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965262) has the molecular formula C30H26F3NO4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171965262
• Molecular Formula: C30H26F3NO4
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.18
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(OC(F)(F)F)cc3)CC1COC2
• InChI: InChI=1S/C30H26F3NO4/c31-30(32,33)38-23-11-9-19(10-12-23)13-20-14-21-16-36-17-22(15-20)34(21)29(35)37-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-12,14,21-22,28H,13,15-18H2
• InChIKey: JKNWVICTDGGZAT-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965262) is 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(OC(F)(F)F)cc3)CC1COC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is JKNWVICTDGGZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4/c31-30(32,33)38-23-11-9-19(10-12-23)13-20-14-21-16-36-17-22(15-20)34(21)29(35)37-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-12,14,21-22,28H,13,15-18H2.

What are the key properties of 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 521.54 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl 7-[[4-(trifluoromethoxy)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).