[(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C30H31F3N2O7 — CID 86611360

About [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 86611360) has the molecular formula C30H31F3N2O7 and a molecular weight of 588.58 g/mol. Its IUPAC name is [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• PubChem CID: 86611360
• Molecular Formula: C30H31F3N2O7
• Molecular Weight: 588.58 g/mol
• Exact Mass: 588.21
• IUPAC Name: [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
• SMILES: O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NCc1ccco1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C28H30N2O5.C2HF3O2/c31-26(29-18-24-12-7-17-34-24)20-30-15-13-21(14-16-30)25(19-30)35-27(32)28(33,22-8-3-1-4-9-22)23-10-5-2-6-11-23;3-2(4,5)1(6)7/h1-12,17,21,25,33H,13-16,18-20H2;(H,6,7)/t21?,25-,30?;/m0./s1
• InChIKey: NQJBQMPDWBDCHK-AYIBHJBZSA-N
• XLogP: 2.28
• TPSA: 128.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 86611360) is [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NCc1ccco1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

The InChIKey is NQJBQMPDWBDCHK-AYIBHJBZSA-N. The full InChI is InChI=1S/C28H30N2O5.C2HF3O2/c31-26(29-18-24-12-7-17-34-24)20-30-15-13-21(14-16-30)25(19-30)35-27(32)28(33,22-8-3-1-4-9-22)23-10-5-2-6-11-23;3-2(4,5)1(6)7/h1-12,17,21,25,33H,13-16,18-20H2;(H,6,7)/t21?,25-,30?;/m0./s1.

What are the key properties of [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?

[(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 588.58 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 86611360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).