[(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate

C30H31N2O5+ — CID 59401142

IUPAC[(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H31N2O5/c33-25(23-11-12-26-27(17-23)36-20-35-26)18-32-15-13-21(14-16-32)28(19-32)37-30(34)29(22-7-3-1-4-8-22)31-24-9-5-2-6-10-24/h1-12,17,21,28-29,31H,13-16,18-20H2/q+1/t21?,28-,29+,32?/m0/s1
InChIKeyDGNFMYVTTZZHMV-QMJCVLJGSA-N
MW499.59 g/mol
LogP4.60
Rot. Bonds8

About [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate

[(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (PubChem CID 59401142) has the molecular formula C30H31N2O5+ and a molecular weight of 499.59 g/mol. Its IUPAC name is [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
PubChem CID59401142
Molecular FormulaC30H31N2O5+
Molecular Weight499.59 g/mol
Exact Mass499.22
IUPAC Name[(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2)c1ccc2c(c1)OCO2
InChIInChI=1S/C30H31N2O5/c33-25(23-11-12-26-27(17-23)36-20-35-26)18-32-15-13-21(14-16-32)28(19-32)37-30(34)29(22-7-3-1-4-8-22)31-24-9-5-2-6-10-24/h1-12,17,21,28-29,31H,13-16,18-20H2/q+1/t21?,28-,29+,32?/m0/s1
InChIKeyDGNFMYVTTZZHMV-QMJCVLJGSA-N
XLogP4.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate 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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(3R)-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;methane
CID 161488893
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 76828744
[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397
[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87395537
ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
CID 59401170
[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 46841968
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
CID 75218266
[(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 54771305
propan-2-yl 4-[2-[(3R)-3-[(2R)-2-anilino-2-phenylacetyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate;2,2,2-trifluoroacetate
CID 87279622

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?
The IUPAC name of [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (CID 59401142) is [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.
What is the SMILES notation for [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?
The canonical SMILES for [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2)c1ccc2c(c1)OCO2.
What is the InChIKey of [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?
The InChIKey is DGNFMYVTTZZHMV-QMJCVLJGSA-N. The full InChI is InChI=1S/C30H31N2O5/c33-25(23-11-12-26-27(17-23)36-20-35-26)18-32-15-13-21(14-16-32)28(19-32)37-30(34)29(22-7-3-1-4-8-22)31-24-9-5-2-6-10-24/h1-12,17,21,28-29,31H,13-16,18-20H2/q+1/t21?,28-,29+,32?/m0/s1.
What are the key properties of [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?
[(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate has a molecular weight of 499.59 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is sourced from PubChem (CID 59401142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).