9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C26H24F3NO4 — CID 171938085

About 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171938085) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 171938085
• Molecular Formula: C26H24F3NO4
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.17
• IUPAC Name: 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: C=C(C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F
• InChI: InChI=1S/C26H24F3NO4/c1-15(26(27,28)29)24(31)16-10-17-12-33-13-18(11-16)30(17)25(32)34-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,16-18,23H,1,10-14H2
• InChIKey: MXRZCRUCPVVGQO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171938085) is 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=C(C(=O)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21)C(F)(F)F.

What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is MXRZCRUCPVVGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-15(26(27,28)29)24(31)16-10-17-12-33-13-18(11-16)30(17)25(32)34-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,16-18,23H,1,10-14H2.

What are the key properties of 9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?

9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 471.48 g/mol, XLogP of 5.10, 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-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171938085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).