[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate

C25H33N4O4S+ — CID 59316289

IUPAC[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate
SMILESCC(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1ccccc1)N1CCSCC1
InChIInChI=1S/C25H32N4O4S/c1-25(20-5-3-2-4-6-20,28-10-15-34-16-11-28)24(31)33-21-17-29(12-7-19(21)8-13-29)18-23(30)26-22-9-14-32-27-22/h2-6,9,14,19,21H,7-8,10-13,15-18H2,1H3/p+1/t19?,21-,25?,29?/m0/s1
InChIKeyCFNPNMRTNOMPND-SQJIEPIVSA-O
MW485.63 g/mol
LogP2.73
Rot. Bonds7

About [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate

[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate (PubChem CID 59316289) has the molecular formula C25H33N4O4S+ and a molecular weight of 485.63 g/mol. Its IUPAC name is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate
PubChem CID59316289
Molecular FormulaC25H33N4O4S+
Molecular Weight485.63 g/mol
Exact Mass485.22
IUPAC Name[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate
SMILESCC(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1ccccc1)N1CCSCC1
InChIInChI=1S/C25H32N4O4S/c1-25(20-5-3-2-4-6-20,28-10-15-34-16-11-28)24(31)33-21-17-29(12-7-19(21)8-13-29)18-23(30)26-22-9-14-32-27-22/h2-6,9,14,19,21H,7-8,10-13,15-18H2,1H3/p+1/t19?,21-,25?,29?/m0/s1
InChIKeyCFNPNMRTNOMPND-SQJIEPIVSA-O
XLogP2.73
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 24999224
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-3-ylacetate bromide
CID 11642451
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68592405
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
N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
CID 24998611
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 86611383
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2,2-bis(2-chlorophenyl)-2-hydroxyacetate bromide
CID 11534561
[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68589146
[(3R)-1-[2-(1H-indazol-5-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate
CID 59316282
[(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-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
CID 87509181
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclopropyl-2-hydroxy-2-thiophen-2-ylacetate
CID 11519128

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate?
The IUPAC name of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate (CID 59316289) is [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate.
What is the SMILES notation for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate?
The canonical SMILES for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate is CC(C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1ccccc1)N1CCSCC1.
What is the InChIKey of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate?
The InChIKey is CFNPNMRTNOMPND-SQJIEPIVSA-O. The full InChI is InChI=1S/C25H32N4O4S/c1-25(20-5-3-2-4-6-20,28-10-15-34-16-11-28)24(31)33-21-17-29(12-7-19(21)8-13-29)18-23(30)26-22-9-14-32-27-22/h2-6,9,14,19,21H,7-8,10-13,15-18H2,1H3/p+1/t19?,21-,25?,29?/m0/s1.
What are the key properties of [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate?
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate has a molecular weight of 485.63 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate is sourced from PubChem (CID 59316289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).