2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

C28H38FN3O6 — CID 11649465

About 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate

2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (PubChem CID 11649465) has the molecular formula C28H38FN3O6 and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
• PubChem CID: 11649465
• Molecular Formula: C28H38FN3O6
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
• SMILES: COCCOC(=O)N1CC2(CCN(C3CC4CCC(C3)N4C(=O)O[C@H]3CCOC3)CC2)c2cc(F)ccc21
• InChI: InChI=1S/C28H38FN3O6/c1-35-12-13-37-26(33)31-18-28(24-14-19(29)2-5-25(24)31)7-9-30(10-8-28)22-15-20-3-4-21(16-22)32(20)27(34)38-23-6-11-36-17-23/h2,5,14,20-23H,3-4,6-13,15-18H2,1H3/t20?,21?,22?,23-/m0/s1
• InChIKey: WKVZKKDEJZIBSH-JVLTXYAPSA-N
• XLogP: 3.68
• TPSA: 80.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

The IUPAC name of 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate (CID 11649465) is 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

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

What is the InChIKey of 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

The InChIKey is WKVZKKDEJZIBSH-JVLTXYAPSA-N. The full InChI is InChI=1S/C28H38FN3O6/c1-35-12-13-37-26(33)31-18-28(24-14-19(29)2-5-25(24)31)7-9-30(10-8-28)22-15-20-3-4-21(16-22)32(20)27(34)38-23-6-11-36-17-23/h2,5,14,20-23H,3-4,6-13,15-18H2,1H3/t20?,21?,22?,23-/m0/s1.

What are the key properties of 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate?

2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-fluoro-1'-[8-[(3S)-oxolan-3-yl]oxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate is sourced from PubChem (CID 11649465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).