[(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C29H33N2O5+ — CID 67496160

IUPAC[(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCc1ccoc1C(=O)NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H32N2O5/c1-21-14-19-35-26(21)27(32)30-15-18-31-16-12-22(13-17-31)25(20-31)36-28(33)29(34,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,14,19,22,25,34H,12-13,15-18,20H2,1H3/p+1/t22?,25-,31?/m0/s1
InChIKeyUERDVZCMPSJPKT-LMEDFRRQSA-O
MW489.59 g/mol
LogP3.41
Rot. Bonds8

About [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 67496160) has the molecular formula C29H33N2O5+ and a molecular weight of 489.59 g/mol. Its IUPAC name is [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID67496160
Molecular FormulaC29H33N2O5+
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Name[(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCc1ccoc1C(=O)NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C29H32N2O5/c1-21-14-19-35-26(21)27(32)30-15-18-31-16-12-22(13-17-31)25(20-31)36-28(33)29(34,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,14,19,22,25,34H,12-13,15-18,20H2,1H3/p+1/t22?,25-,31?/m0/s1
InChIKeyUERDVZCMPSJPKT-LMEDFRRQSA-O
XLogP3.41
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 90980525
[(3R)-1-[2-[(4-methoxythiophene-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497724
[1-[3-[(2-methylsulfonylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11284599
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
[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
[(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-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67497253
[(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422483
[1-[3-[(4-chlorobenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11410031
[(3R)-1-[3-[(3,5-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497081
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 66592473

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 67496160) is [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is Cc1ccoc1C(=O)NCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is UERDVZCMPSJPKT-LMEDFRRQSA-O. The full InChI is InChI=1S/C29H32N2O5/c1-21-14-19-35-26(21)27(32)30-15-18-31-16-12-22(13-17-31)25(20-31)36-28(33)29(34,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-11,14,19,22,25,34H,12-13,15-18,20H2,1H3/p+1/t22?,25-,31?/m0/s1.
What are the key properties of [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 489.59 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[(3-methylfuran-2-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 67496160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).