[(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide

C101H120Br2ClN8O15+ — CID 157083663

IUPAC[(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide
SMILESC.CCCC(=O)Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.CCCC(=O)Cl.CCOC(C)=O.Nc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.O=C(CBr)c1ccc([N+](=O)[O-])cc1.O=C(O[C@H]1CN2CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C34H39N2O4.C29H31N3O3.C21H24N2O2.C8H6BrNO3.C4H7ClO.C4H8O2.CH4.BrH/c1-2-9-30(37)22-25-14-16-26(17-15-25)31(38)23-36-20-18-27(19-21-36)32(24-36)40-34(39)33(28-10-5-3-6-11-28)35-29-12-7-4-8-13-29;30-24-13-11-21(12-14-24)26(33)19-32-17-15-22(16-18-32)27(20-32)35-29(34)28(23-7-3-1-4-8-23)31-25-9-5-2-6-10-25;24-21(25-19-15-23-13-11-16(19)12-14-23)20(17-7-3-1-4-8-17)22-18-9-5-2-6-10-18;9-5-8(11)6-1-3-7(4-2-6)10(12)13;1-2-3-4(5)6;1-3-6-4(2)5;;/h3-8,10-17,27,32-33,35H,2,9,18-24H2,1H3;1-14,22,27-28,31H,15-20H2,(H-,30,33);1-10,16,19-20,22H,11-15H2;1-4H,5H2;2-3H2,1H3;3H2,1-2H3;1H4;1H/q+1;;;;;;;/t27?,32-,33+,36?;22?,27-,28+,32?;19-,20+;;;;;/m000...../s1
InChIKeyFFIYMEVBPIAQHZ-FLXDFYGCSA-N
MW1881.37 g/mol
LogP15.65
Rot. Bonds31

About [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide

[(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide (PubChem CID 157083663) has the molecular formula C101H120Br2ClN8O15+ and a molecular weight of 1881.37 g/mol. Its IUPAC name is [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide.

Molecular Properties

Compound Name[(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide
PubChem CID157083663
Molecular FormulaC101H120Br2ClN8O15+
Molecular Weight1881.37 g/mol
Exact Mass1877.69
IUPAC Name[(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide
SMILESC.CCCC(=O)Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.CCCC(=O)Cl.CCOC(C)=O.Nc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.O=C(CBr)c1ccc([N+](=O)[O-])cc1.O=C(O[C@H]1CN2CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C34H39N2O4.C29H31N3O3.C21H24N2O2.C8H6BrNO3.C4H7ClO.C4H8O2.CH4.BrH/c1-2-9-30(37)22-25-14-16-26(17-15-25)31(38)23-36-20-18-27(19-21-36)32(24-36)40-34(39)33(28-10-5-3-6-11-28)35-29-12-7-4-8-13-29;30-24-13-11-21(12-14-24)26(33)19-32-17-15-22(16-18-32)27(20-32)35-29(34)28(23-7-3-1-4-8-23)31-25-9-5-2-6-10-25;24-21(25-19-15-23-13-11-16(19)12-14-23)20(17-7-3-1-4-8-17)22-18-9-5-2-6-10-18;9-5-8(11)6-1-3-7(4-2-6)10(12)13;1-2-3-4(5)6;1-3-6-4(2)5;;/h3-8,10-17,27,32-33,35H,2,9,18-24H2,1H3;1-14,22,27-28,31H,15-20H2,(H-,30,33);1-10,16,19-20,22H,11-15H2;1-4H,5H2;2-3H2,1H3;3H2,1-2H3;1H4;1H/q+1;;;;;;;/t27?,32-,33+,36?;22?,27-,28+,32?;19-,20+;;;;;/m000...../s1
InChIKeyFFIYMEVBPIAQHZ-FLXDFYGCSA-N
XLogP15.65
TPSA299.04 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001881.37
LogP ≤ 515.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;2-bromo-1-(4-hydroxyphenyl)ethanone;docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;ethyl acetate;[(3R)-1-[2-(4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(1-benzothiophen-3-yl)acetate;nonadeca-1,3,5,7,9,11,13,15,17-nonayne;bromide
CID 157242792
[(3R)-1-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875397
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136
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-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-anilino-2-phenylacetate
CID 46841818
[(3R)-1-[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 54771305
[(3R)-1-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;methane
CID 161488893
[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-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 87395537
[(3R)-1-[2-(dimethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate
CID 46841968
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
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-anilino-2-[4-(trifluoromethyl)phenyl]acetate
CID 75218266

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide?
The IUPAC name of [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide (CID 157083663) is [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide.
What is the SMILES notation for [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide?
The canonical SMILES for [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide is C.CCCC(=O)Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.CCCC(=O)Cl.CCOC(C)=O.Nc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)[C@H](Nc2ccccc2)c2ccccc2)C3)cc1.O=C(CBr)c1ccc([N+](=O)[O-])cc1.O=C(O[C@H]1CN2CCC1CC2)[C@H](Nc1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide?
The InChIKey is FFIYMEVBPIAQHZ-FLXDFYGCSA-N. The full InChI is InChI=1S/C34H39N2O4.C29H31N3O3.C21H24N2O2.C8H6BrNO3.C4H7ClO.C4H8O2.CH4.BrH/c1-2-9-30(37)22-25-14-16-26(17-15-25)31(38)23-36-20-18-27(19-21-36)32(24-36)40-34(39)33(28-10-5-3-6-11-28)35-29-12-7-4-8-13-29;30-24-13-11-21(12-14-24)26(33)19-32-17-15-22(16-18-32)27(20-32)35-29(34)28(23-7-3-1-4-8-23)31-25-9-5-2-6-10-25;24-21(25-19-15-23-13-11-16(19)12-14-23)20(17-7-3-1-4-8-17)22-18-9-5-2-6-10-18;9-5-8(11)6-1-3-7(4-2-6)10(12)13;1-2-3-4(5)6;1-3-6-4(2)5;;/h3-8,10-17,27,32-33,35H,2,9,18-24H2,1H3;1-14,22,27-28,31H,15-20H2,(H-,30,33);1-10,16,19-20,22H,11-15H2;1-4H,5H2;2-3H2,1H3;3H2,1-2H3;1H4;1H/q+1;;;;;;;/t27?,32-,33+,36?;22?,27-,28+,32?;19-,20+;;;;;/m000...../s1.
What are the key properties of [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide?
[(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide has a molecular weight of 1881.37 g/mol, XLogP of 15.65, 31 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(4-aminophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;2-bromo-1-(4-nitrophenyl)ethanone;butanoyl chloride;ethyl acetate;methane;[(3R)-1-[2-oxo-2-[4-(2-oxopentyl)phenyl]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate;bromide is sourced from PubChem (CID 157083663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).