[(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C32H34F3N3O6 — CID 67496687

IUPAC[(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESO=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccccn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H33N3O4.C2HF3O2/c34-28(26-14-7-8-17-31-26)32-18-9-19-33-20-15-23(16-21-33)27(22-33)37-29(35)30(36,24-10-3-1-4-11-24)25-12-5-2-6-13-25;3-2(4,5)1(6)7/h1-8,10-14,17,23,27,36H,9,15-16,18-22H2;(H,6,7)/t23?,27-,33?;/m0./s1
InChIKeyRLOLIVGIQWJUQQ-ZFUWMPTASA-N
MW613.63 g/mol
LogP2.59
Rot. Bonds9

About [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67496687) has the molecular formula C32H34F3N3O6 and a molecular weight of 613.63 g/mol. Its IUPAC name is [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
PubChem CID67496687
Molecular FormulaC32H34F3N3O6
Molecular Weight613.63 g/mol
Exact Mass613.24
IUPAC Name[(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESO=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccccn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H33N3O4.C2HF3O2/c34-28(26-14-7-8-17-31-26)32-18-9-19-33-20-15-23(16-21-33)27(22-33)37-29(35)30(36,24-10-3-1-4-11-24)25-12-5-2-6-13-25;3-2(4,5)1(6)7/h1-8,10-14,17,23,27,36H,9,15-16,18-22H2;(H,6,7)/t23?,27-,33?;/m0./s1
InChIKeyRLOLIVGIQWJUQQ-ZFUWMPTASA-N
XLogP2.59
TPSA128.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.63
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 91937628
CID 91937628
CID 11353980
CID 11353980
CID 22126714
CID 22126714
CID 53640864
CID 53640864
CID 57803379
CID 57803379
CID 66653017
CID 66653017
CID 66653050
CID 66653050
CID 66655589
CID 66655589
CID 67208180
CID 67208180
CID 67495991
CID 67495991
CID 67496144
CID 67496144
CID 67496153
CID 67496153

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67496687) is [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-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-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is O=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1ccccn1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The InChIKey is RLOLIVGIQWJUQQ-ZFUWMPTASA-N. The full InChI is InChI=1S/C30H33N3O4.C2HF3O2/c34-28(26-14-7-8-17-31-26)32-18-9-19-33-20-15-23(16-21-33)27(22-33)37-29(35)30(36,24-10-3-1-4-11-24)25-12-5-2-6-13-25;3-2(4,5)1(6)7/h1-8,10-14,17,23,27,36H,9,15-16,18-22H2;(H,6,7)/t23?,27-,33?;/m0./s1.
What are the key properties of [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 613.63 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67496687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).