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

C28H31N2O3S+ — CID 87395537

IUPAC[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
SMILESCc1cc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cs1
InChIInChI=1S/C28H31N2O3S/c1-20-16-23(19-34-20)25(31)17-30-14-12-21(13-15-30)26(18-30)33-28(32)27(22-8-4-2-5-9-22)29-24-10-6-3-7-11-24/h2-11,16,19,21,26-27,29H,12-15,17-18H2,1H3/q+1/t21?,26-,27?,30?/m0/s1
InChIKeyWWHQQIDIDUJHSB-WADAJPNISA-N
MW475.63 g/mol
LogP5.24
Rot. Bonds8

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

[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (PubChem CID 87395537) has the molecular formula C28H31N2O3S+ and a molecular weight of 475.63 g/mol. Its IUPAC name is [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
PubChem CID87395537
Molecular FormulaC28H31N2O3S+
Molecular Weight475.63 g/mol
Exact Mass475.20
IUPAC Name[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
SMILESCc1cc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cs1
InChIInChI=1S/C28H31N2O3S/c1-20-16-23(19-34-20)25(31)17-30-14-12-21(13-15-30)26(18-30)33-28(32)27(22-8-4-2-5-9-22)29-24-10-6-3-7-11-24/h2-11,16,19,21,26-27,29H,12-15,17-18H2,1H3/q+1/t21?,26-,27?,30?/m0/s1
InChIKeyWWHQQIDIDUJHSB-WADAJPNISA-N
XLogP5.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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] (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-(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
[(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-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
[(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-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate
CID 88875283
butyl 4-[2-[3-(2-anilino-2-phenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]benzoate
CID 76828738

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The IUPAC name of [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate (CID 87395537) is [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate.
What is the SMILES notation for [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The canonical SMILES for [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is Cc1cc(C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)cs1.
What is the InChIKey of [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
The InChIKey is WWHQQIDIDUJHSB-WADAJPNISA-N. The full InChI is InChI=1S/C28H31N2O3S/c1-20-16-23(19-34-20)25(31)17-30-14-12-21(13-15-30)26(18-30)33-28(32)27(22-8-4-2-5-9-22)29-24-10-6-3-7-11-24/h2-11,16,19,21,26-27,29H,12-15,17-18H2,1H3/q+1/t21?,26-,27?,30?/m0/s1.
What are the key properties of [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate?
[(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate has a molecular weight of 475.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(5-methylthiophen-3-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate is sourced from PubChem (CID 87395537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).