1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate

C19H25N3O4 — CID 19806282

IUPAC1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate
SMILESO.O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)n1ccnc1
InChIInChI=1S/C19H23N3O3.H2O/c23-13-19(22-11-8-20-14-22,16-4-2-1-3-5-16)18(24)25-17-12-21-9-6-15(17)7-10-21;/h1-5,8,11,14-15,17,23H,6-7,9-10,12-13H2;1H2
InChIKeySZSWRNIETOUMFL-UHFFFAOYSA-N
MW359.43 g/mol
LogP0.43
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate

1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate (PubChem CID 19806282) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate
PubChem CID19806282
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate
SMILESO.O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)n1ccnc1
InChIInChI=1S/C19H23N3O3.H2O/c23-13-19(22-11-8-20-14-22,16-4-2-1-3-5-16)18(24)25-17-12-21-9-6-15(17)7-10-21;/h1-5,8,11,14-15,17,23H,6-7,9-10,12-13H2;1H2
InChIKeySZSWRNIETOUMFL-UHFFFAOYSA-N
XLogP0.43
TPSA99.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride
CID 67901032
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-methylsulfinyl-2-phenylbutanoate;hydrobromide
CID 122129927
1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
CID 3063754
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122678227
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
1-azabicyclo[2.2.2]octan-3-yl 2-(3,3-dimethylazetidin-1-yl)-2-phenylpropanoate
CID 67286511
1-azabicyclo[2.2.2]octan-3-yl 3-(3,5-dimethylmorpholin-4-yl)-2-hydroxy-2-phenylpropanoate
CID 15631298

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate (CID 19806282) is 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate is O.O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)n1ccnc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate?
The InChIKey is SZSWRNIETOUMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.H2O/c23-13-19(22-11-8-20-14-22,16-4-2-1-3-5-16)18(24)25-17-12-21-9-6-15(17)7-10-21;/h1-5,8,11,14-15,17,23H,6-7,9-10,12-13H2;1H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate?
1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate has a molecular weight of 359.43 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate is sourced from PubChem (CID 19806282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).