[(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C29H37N2O5+ — CID 90980525

IUPAC[(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)C1CCOCC1
InChIInChI=1S/C29H36N2O5/c32-27(23-13-19-35-20-14-23)30-15-18-31-16-11-22(12-17-31)26(21-31)36-28(33)29(34,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,22-23,26,34H,11-21H2/p+1/t22?,26-,31?/m0/s1
InChIKeyNCWIPOVVRPBKID-IMYXDSERSA-O
MW493.62 g/mol
LogP2.62
Rot. Bonds8

About [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 90980525) has the molecular formula C29H37N2O5+ and a molecular weight of 493.62 g/mol. Its IUPAC name is [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID90980525
Molecular FormulaC29H37N2O5+
Molecular Weight493.62 g/mol
Exact Mass493.27
IUPAC Name[(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)C1CCOCC1
InChIInChI=1S/C29H36N2O5/c32-27(23-13-19-35-20-14-23)30-15-18-31-16-11-22(12-17-31)26(21-31)36-28(33)29(34,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,22-23,26,34H,11-21H2/p+1/t22?,26-,31?/m0/s1
InChIKeyNCWIPOVVRPBKID-IMYXDSERSA-O
XLogP2.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67496160
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[1-[3-(3,3-dimethylbutanoylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11752243
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 56667295
2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422569
[(3R)-1-[2-[(4-methoxythiophene-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497724
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[(3R)-1-[2-[(4-chlorobenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67497607
[(3R)-1-[2-(cyclohexylcarbamoylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67497882
[1-[3-[(2-methylsulfonylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11284599
[(3R)-1-(4-anilino-4-oxobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497589
[1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11397900

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 90980525) is [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)C1CCOCC1.
What is the InChIKey of [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is NCWIPOVVRPBKID-IMYXDSERSA-O. The full InChI is InChI=1S/C29H36N2O5/c32-27(23-13-19-35-20-14-23)30-15-18-31-16-11-22(12-17-31)26(21-31)36-28(33)29(34,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1-10,22-23,26,34H,11-21H2/p+1/t22?,26-,31?/m0/s1.
What are the key properties of [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 493.62 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 90980525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).