ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate

C32H35N2O5+ — CID 59401170

IUPACethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccccc2)c1
InChIInChI=1S/C32H35N2O5/c1-2-38-31(36)26-14-9-15-27(20-26)33-30(25-12-7-4-8-13-25)32(37)39-29-22-34(18-16-24(29)17-19-34)21-28(35)23-10-5-3-6-11-23/h3-15,20,24,29-30,33H,2,16-19,21-22H2,1H3/q+1/t24?,29-,30?,34?/m0/s1
InChIKeyLSMYMBMVGJEJLQ-PCOPRYJHSA-N
MW527.64 g/mol
LogP5.05
Rot. Bonds10

About ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate

ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate (PubChem CID 59401170) has the molecular formula C32H35N2O5+ and a molecular weight of 527.64 g/mol. Its IUPAC name is ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
PubChem CID59401170
Molecular FormulaC32H35N2O5+
Molecular Weight527.64 g/mol
Exact Mass527.25
IUPAC Nameethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccccc2)c1
InChIInChI=1S/C32H35N2O5/c1-2-38-31(36)26-14-9-15-27(20-26)33-30(25-12-7-4-8-13-25)32(37)39-29-22-34(18-16-24(29)17-19-34)21-28(35)23-10-5-3-6-11-23/h3-15,20,24,29-30,33H,2,16-19,21-22H2,1H3/q+1/t24?,29-,30?,34?/m0/s1
InChIKeyLSMYMBMVGJEJLQ-PCOPRYJHSA-N
XLogP5.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
[(3R)-1-[2-(4-methylphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87573511
[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397
butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
CID 76828738
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[(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-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87395537
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408
[1-[2-[4-(4-fluorophenyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 76828744
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
CID 75218266
[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 46841968
[(3R)-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;methane
CID 161488893

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate (CID 59401170) is ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate is CCOC(=O)c1cccc(NC(C(=O)O[C@H]2C[N+]3(CC(=O)c4ccccc4)CCC2CC3)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate?
The InChIKey is LSMYMBMVGJEJLQ-PCOPRYJHSA-N. The full InChI is InChI=1S/C32H35N2O5/c1-2-38-31(36)26-14-9-15-27(20-26)33-30(25-12-7-4-8-13-25)32(37)39-29-22-34(18-16-24(29)17-19-34)21-28(35)23-10-5-3-6-11-23/h3-15,20,24,29-30,33H,2,16-19,21-22H2,1H3/q+1/t24?,29-,30?,34?/m0/s1.
What are the key properties of ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate?
ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate has a molecular weight of 527.64 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-oxo-2-[[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethyl]amino]benzoate is sourced from PubChem (CID 59401170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).