butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate

C24H33FINO3 — CID 159187900

About butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate

butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 159187900) has the molecular formula C24H33FINO3 and a molecular weight of 529.43 g/mol. Its IUPAC name is butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 159187900
• Molecular Formula: C24H33FINO3
• Molecular Weight: 529.43 g/mol
• Exact Mass: 529.15
• IUPAC Name: butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCCCOC(=O)I1C2CCC1CC(N1CCC3(CC1)COc1ccc(F)cc13)C2
• InChI: InChI=1S/C24H33FINO3/c1-2-3-12-29-23(28)26-18-5-6-19(26)15-20(14-18)27-10-8-24(9-11-27)16-30-22-7-4-17(25)13-21(22)24/h4,7,13,18-20H,2-3,5-6,8-12,14-16H2,1H3
• InChIKey: KNSKHKAXLQIKRX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate (CID 159187900) is butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate is CCCCOC(=O)I1C2CCC1CC(N1CCC3(CC1)COc1ccc(F)cc13)C2.

What is the InChIKey of butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is KNSKHKAXLQIKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FINO3/c1-2-3-12-29-23(28)26-18-5-6-19(26)15-20(14-18)27-10-8-24(9-11-27)16-30-22-7-4-17(25)13-21(22)24/h4,7,13,18-20H,2-3,5-6,8-12,14-16H2,1H3.

What are the key properties of butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate?

butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 529.43 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-(5-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)-8λ3-iodabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 159187900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).