[(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C25H34FN3O5S — CID 11547949

About [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

[(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 11547949) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 11547949
• Molecular Formula: C25H34FN3O5S
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.22
• IUPAC Name: [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CS(=O)(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)O[C@@H]3CCOC3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C25H34FN3O5S/c1-35(31,32)28-16-25(22-12-17(26)2-5-23(22)28)7-9-27(10-8-25)20-13-18-3-4-19(14-20)29(18)24(30)34-21-6-11-33-15-21/h2,5,12,18-21H,3-4,6-11,13-16H2,1H3/t18?,19?,20?,21-/m1/s1
• InChIKey: VZLNNMBXZOZNQJ-YGHZMKOFSA-N
• XLogP: 2.86
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 11547949) is [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CS(=O)(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)O[C@@H]3CCOC3)CC2)c2cc(F)ccc21.

What is the InChIKey of [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is VZLNNMBXZOZNQJ-YGHZMKOFSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-35(31,32)28-16-25(22-12-17(26)2-5-23(22)28)7-9-27(10-8-25)20-13-18-3-4-19(14-20)29(18)24(30)34-21-6-11-33-15-21/h2,5,12,18-21H,3-4,6-11,13-16H2,1H3/t18?,19?,20?,21-/m1/s1.

What are the key properties of [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?

[(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-oxolan-3-yl] 3-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 11547949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).