propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate

C35H37F3N2O7 — CID 87279622

About propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate

propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate (PubChem CID 87279622) has the molecular formula C35H37F3N2O7 and a molecular weight of 654.68 g/mol. Its IUPAC name is propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate
• PubChem CID: 87279622
• Molecular Formula: C35H37F3N2O7
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.26
• IUPAC Name: propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate
• SMILES: CC(C)OC(=O)c1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C33H37N2O5.C2HF3O2/c1-23(2)39-32(37)27-15-13-24(14-16-27)29(36)21-35-19-17-25(18-20-35)30(22-35)40-33(38)31(26-9-5-3-6-10-26)34-28-11-7-4-8-12-28;3-2(4,5)1(6)7/h3-16,23,25,30-31,34H,17-22H2,1-2H3;(H,6,7)/q+1;/p-1/t25?,30-,31+,35?;/m0./s1
• InChIKey: OAFOQKGIQSVZGU-HKGNKHRZSA-M
• XLogP: 4.74
• TPSA: 121.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate?

The IUPAC name of propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate (CID 87279622) is propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate.

What is the SMILES notation for propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate?

The canonical SMILES for propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate is CC(C)OC(=O)c1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.O=C([O-])C(F)(F)F.

What is the InChIKey of propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate?

The InChIKey is OAFOQKGIQSVZGU-HKGNKHRZSA-M. The full InChI is InChI=1S/C33H37N2O5.C2HF3O2/c1-23(2)39-32(37)27-15-13-24(14-16-27)29(36)21-35-19-17-25(18-20-35)30(22-35)40-33(38)31(26-9-5-3-6-10-26)34-28-11-7-4-8-12-28;3-2(4,5)1(6)7/h3-16,23,25,30-31,34H,17-22H2,1-2H3;(H,6,7)/q+1;/p-1/t25?,30-,31+,35?;/m0./s1.

What are the key properties of propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate?

propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate has a molecular weight of 654.68 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87279622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).