methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate

C31H32F3N3O8S — CID 87278809

About methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate

methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate (PubChem CID 87278809) has the molecular formula C31H32F3N3O8S and a molecular weight of 663.67 g/mol. Its IUPAC name is methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 87278809
• Molecular Formula: C31H32F3N3O8S
• Molecular Weight: 663.67 g/mol
• Exact Mass: 663.19
• IUPAC Name: methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate
• SMILES: COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H31N3O6S.C2HF3O2/c1-36-25-9-8-21(16-30-25)26(31-22-12-15-39-27(22)29(35)37-2)28(34)38-24-18-32(13-10-20(24)11-14-32)17-23(33)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,12,15-16,20,24,26H,10-11,13-14,17-18H2,1-2H3;(H,6,7)/t20?,24-,26?,32?;/m0./s1
• InChIKey: WLZYJDFAYPSTGK-BDNYVQEQSA-N
• XLogP: 3.43
• TPSA: 143.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.67
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate (CID 87278809) is methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate is COC(=O)c1sccc1NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccc(OC)nc1.O=C([O-])C(F)(F)F.

What is the InChIKey of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is WLZYJDFAYPSTGK-BDNYVQEQSA-N. The full InChI is InChI=1S/C29H31N3O6S.C2HF3O2/c1-36-25-9-8-21(16-30-25)26(31-22-12-15-39-27(22)29(35)37-2)28(34)38-24-18-32(13-10-20(24)11-14-32)17-23(33)19-6-4-3-5-7-19;3-2(4,5)1(6)7/h3-9,12,15-16,20,24,26H,10-11,13-14,17-18H2,1-2H3;(H,6,7)/t20?,24-,26?,32?;/m0./s1.

What are the key properties of methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate?

methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 663.67 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-(6-methoxy-3-pyridinyl)-2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]ethyl]amino]thiophene-2-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87278809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).