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

C25H32N3O3+ — CID 46841968

IUPAC[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
SMILESCN(C)C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C25H32N3O3/c1-27(2)23(29)18-28-15-13-19(14-16-28)22(17-28)31-25(30)24(20-9-5-3-6-10-20)26-21-11-7-4-8-12-21/h3-12,19,22,24,26H,13-18H2,1-2H3/q+1/t19?,22-,24+,28?/m0/s1
InChIKeyVXFXOJZJJIGJKJ-YGFZSLBQSA-N
MW422.55 g/mol
LogP3.08
Rot. Bonds7

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

[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (PubChem CID 46841968) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
PubChem CID46841968
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
SMILESCN(C)C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2
InChIInChI=1S/C25H32N3O3/c1-27(2)23(29)18-28-15-13-19(14-16-28)22(17-28)31-25(30)24(20-9-5-3-6-10-20)26-21-11-7-4-8-12-21/h3-12,19,22,24,26H,13-18H2,1-2H3/q+1/t19?,22-,24+,28?/m0/s1
InChIKeyVXFXOJZJJIGJKJ-YGFZSLBQSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.08
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-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-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87395319
[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397
[(3R)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
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-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87395537
[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-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408
butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
CID 76828738
[(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
[(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 [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?
The IUPAC name of [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate (CID 46841968) is [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate.
What is the SMILES notation for [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?
The canonical SMILES for [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is CN(C)C(=O)C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](Nc1ccccc1)c1ccccc1)C2.
What is the InChIKey of [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?
The InChIKey is VXFXOJZJJIGJKJ-YGFZSLBQSA-N. The full InChI is InChI=1S/C25H32N3O3/c1-27(2)23(29)18-28-15-13-19(14-16-28)22(17-28)31-25(30)24(20-9-5-3-6-10-20)26-21-11-7-4-8-12-21/h3-12,19,22,24,26H,13-18H2,1-2H3/q+1/t19?,22-,24+,28?/m0/s1.
What are the key properties of [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate?
[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate has a molecular weight of 422.55 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate is sourced from PubChem (CID 46841968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).