[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C29H30N3O6+ — CID 87422410

IUPAC[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H29N3O6/c33-27(30-24-11-13-25(14-12-24)31(36)37)20-32-17-15-21(16-18-32)26(19-32)38-28(34)29(35,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,26,35H,15-20H2/p+1/t21?,26-,32?/m0/s1
InChIKeyUMPUQPVIKFJFNM-DTOGRTORSA-O
MW516.57 g/mol
LogP3.62
Rot. Bonds8

About [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 87422410) has the molecular formula C29H30N3O6+ and a molecular weight of 516.57 g/mol. Its IUPAC name is [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID87422410
Molecular FormulaC29H30N3O6+
Molecular Weight516.57 g/mol
Exact Mass516.21
IUPAC Name[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H29N3O6/c33-27(30-24-11-13-25(14-12-24)31(36)37)20-32-17-15-21(16-18-32)26(19-32)38-28(34)29(35,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,26,35H,15-20H2/p+1/t21?,26-,32?/m0/s1
InChIKeyUMPUQPVIKFJFNM-DTOGRTORSA-O
XLogP3.62
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11364069
[(3R)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422338
[(3R)-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87423677
[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11329524
[(3R)-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(furan-3-yl)-2-hydroxy-2-phenylacetate bromide
CID 11548406
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[1-[2-oxo-2-(pyrimidin-5-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87437826
[(3R)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11656809
tris([(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate);phosphate
CID 160933824
[(3R)-1-[2-(oxane-4-carbonylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 90980525
[(3R)-1-[2-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 59316333
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 66592473

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 87422410) is [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is UMPUQPVIKFJFNM-DTOGRTORSA-O. The full InChI is InChI=1S/C29H29N3O6/c33-27(30-24-11-13-25(14-12-24)31(36)37)20-32-17-15-21(16-18-32)26(19-32)38-28(34)29(35,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,21,26,35H,15-20H2/p+1/t21?,26-,32?/m0/s1.
What are the key properties of [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 516.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 87422410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).