[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C30H33N2O5+ — CID 11329524

IUPAC[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NCc1cccc(O)c1
InChIInChI=1S/C30H32N2O5/c33-26-13-7-8-22(18-26)19-31-28(34)21-32-16-14-23(15-17-32)27(20-32)37-29(35)30(36,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,18,23,27,36H,14-17,19-21H2,(H-,31,33,34)/p+1
InChIKeyHFJYMOUYFNNKIT-UHFFFAOYSA-O
MW501.60 g/mol
LogP3.10
Rot. Bonds8

About [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 11329524) has the molecular formula C30H33N2O5+ and a molecular weight of 501.60 g/mol. Its IUPAC name is [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID11329524
Molecular FormulaC30H33N2O5+
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NCc1cccc(O)c1
InChIInChI=1S/C30H32N2O5/c33-26-13-7-8-22(18-26)19-31-28(34)21-32-16-14-23(15-17-32)27(20-32)37-29(35)30(36,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,18,23,27,36H,14-17,19-21H2,(H-,31,33,34)/p+1
InChIKeyHFJYMOUYFNNKIT-UHFFFAOYSA-O
XLogP3.10
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate
CID 11329523
[(3R)-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87423677
[(3R)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422292
[(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-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 86611360
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11364069
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422410
[(3R)-1-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422391
[1-[3-(3,3-dimethylbutanoylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11752243

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 11329524) is [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NCc1cccc(O)c1.
What is the InChIKey of [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is HFJYMOUYFNNKIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O5/c33-26-13-7-8-22(18-26)19-31-28(34)21-32-16-14-23(15-17-32)27(20-32)37-29(35)30(36,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,18,23,27,36H,14-17,19-21H2,(H-,31,33,34)/p+1.
What are the key properties of [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 501.60 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 11329524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).