[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride

C29H31ClN2O3 — CID 86691136

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2)c1ccccc1.[Cl-]
InChIInChI=1S/C29H31N2O3.ClH/c32-26(22-10-4-1-5-11-22)20-31-18-16-23(17-19-31)27(21-31)34-29(33)28(24-12-6-2-7-13-24)30-25-14-8-3-9-15-25;/h1-15,23,27-28,30H,16-21H2;1H/q+1;/p-1/t23?,27-,28+,31?;/m0./s1
InChIKeyDFVVUOVIURCEAA-RNYAXRKGSA-M
MW491.03 g/mol
LogP1.88
Rot. Bonds8

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride (PubChem CID 86691136) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
PubChem CID86691136
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2)c1ccccc1.[Cl-]
InChIInChI=1S/C29H31N2O3.ClH/c32-26(22-10-4-1-5-11-22)20-31-18-16-23(17-19-31)27(21-31)34-29(33)28(24-12-6-2-7-13-24)30-25-14-8-3-9-15-25;/h1-15,23,27-28,30H,16-21H2;1H/q+1;/p-1/t23?,27-,28+,31?;/m0./s1
InChIKeyDFVVUOVIURCEAA-RNYAXRKGSA-M
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.03
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[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-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408
[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397
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-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
CID 87462035
butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
CID 76828738
[(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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(2-fluoroanilino)-2-phenylacetate
CID 59401179

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride (CID 86691136) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2)c1ccccc1.[Cl-].
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride?
The InChIKey is DFVVUOVIURCEAA-RNYAXRKGSA-M. The full InChI is InChI=1S/C29H31N2O3.ClH/c32-26(22-10-4-1-5-11-22)20-31-18-16-23(17-19-31)27(21-31)34-29(33)28(24-12-6-2-7-13-24)30-25-14-8-3-9-15-25;/h1-15,23,27-28,30H,16-21H2;1H/q+1;/p-1/t23?,27-,28+,31?;/m0./s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride has a molecular weight of 491.03 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride is sourced from PubChem (CID 86691136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).