9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C30H26F3NO4 — CID 171965260

About 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965260) has the molecular formula C30H26F3NO4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• PubChem CID: 171965260
• Molecular Formula: C30H26F3NO4
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.18
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
• SMILES: COc1cc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H26F3NO4/c1-36-23-13-18(10-20(14-23)30(31,32)33)19-11-21-15-37-16-22(12-19)34(21)29(35)38-17-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-11,13-14,21-22,28H,12,15-17H2,1H3
• InChIKey: LGCRYHCDRNHVAH-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965260) is 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is COc1cc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

The InChIKey is LGCRYHCDRNHVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4/c1-36-23-13-18(10-20(14-23)30(31,32)33)19-11-21-15-37-16-22(12-19)34(21)29(35)38-17-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-11,13-14,21-22,28H,12,15-17H2,1H3.

What are the key properties of 9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?

9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 521.54 g/mol, XLogP of 6.52, 4 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-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).