[(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C32H40F3N3O6 — CID 67497882

IUPAC[(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESO=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NC1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H39N3O4.C2HF3O2/c34-28(30(36,24-10-4-1-5-11-24)25-12-6-2-7-13-25)37-27-22-33(19-16-23(27)17-20-33)21-18-31-29(35)32-26-14-8-3-9-15-26;3-2(4,5)1(6)7/h1-2,4-7,10-13,23,26-27,36H,3,8-9,14-22H2,(H-,31,32,35);(H,6,7)/t23?,27-,33?;/m0./s1
InChIKeyILBCVAATKBSBKZ-ZFUWMPTASA-N
MW619.68 g/mol
LogP3.01
Rot. Bonds8

About [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67497882) has the molecular formula C32H40F3N3O6 and a molecular weight of 619.68 g/mol. Its IUPAC name is [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
PubChem CID67497882
Molecular FormulaC32H40F3N3O6
Molecular Weight619.68 g/mol
Exact Mass619.29
IUPAC Name[(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESO=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NC1CCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H39N3O4.C2HF3O2/c34-28(30(36,24-10-4-1-5-11-24)25-12-6-2-7-13-25)37-27-22-33(19-16-23(27)17-20-33)21-18-31-29(35)32-26-14-8-3-9-15-26;3-2(4,5)1(6)7/h1-2,4-7,10-13,23,26-27,36H,3,8-9,14-22H2,(H-,31,32,35);(H,6,7)/t23?,27-,33?;/m0./s1
InChIKeyILBCVAATKBSBKZ-ZFUWMPTASA-N
XLogP3.01
TPSA127.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.68
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67497882) is [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-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-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is O=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NC1CCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The InChIKey is ILBCVAATKBSBKZ-ZFUWMPTASA-N. The full InChI is InChI=1S/C30H39N3O4.C2HF3O2/c34-28(30(36,24-10-4-1-5-11-24)25-12-6-2-7-13-25)37-27-22-33(19-16-23(27)17-20-33)21-18-31-29(35)32-26-14-8-3-9-15-26;3-2(4,5)1(6)7/h1-2,4-7,10-13,23,26-27,36H,3,8-9,14-22H2,(H-,31,32,35);(H,6,7)/t23?,27-,33?;/m0./s1.
What are the key properties of [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 619.68 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67497882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).