[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate

C25H31NO3 — CID 98560663

IUPAC[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
SMILESCCCOC(C(=O)O[C@H]1CC[C@@H]2CC[C@@H]1N2C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO3/c1-3-18-28-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(27)29-23-17-15-21-14-16-22(23)26(21)2/h4-13,21-23H,3,14-18H2,1-2H3/t21-,22-,23-/m0/s1
InChIKeyHKGIWDBWRYKYTC-VABKMULXSA-N
MW393.53 g/mol
LogP4.53
Rot. Bonds7

About [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate

[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate (PubChem CID 98560663) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate.

Molecular Properties

Compound Name[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
PubChem CID98560663
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
SMILESCCCOC(C(=O)O[C@H]1CC[C@@H]2CC[C@@H]1N2C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO3/c1-3-18-28-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(27)29-23-17-15-21-14-16-22(23)26(21)2/h4-13,21-23H,3,14-18H2,1-2H3/t21-,22-,23-/m0/s1
InChIKeyHKGIWDBWRYKYTC-VABKMULXSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate with MolForge

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Related Compounds

[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride
CID 3071152
[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 90679467
[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 3049102
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 72793860
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 131882694
(1-oxidopiperidin-1-ium-4-yl) 2,2-diphenyl-2-propoxyacetate
CID 10155959
[(1R,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 124808796
[(1R,2R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66712620
1,1-diphenyl-1-propoxypropan-2-one
CID 13040855
(1S,5R)-3-[2-(2-methoxy-2-oxoethoxy)-2,2-diphenylacetyl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 69231160
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 131882697

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate?
The IUPAC name of [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate (CID 98560663) is [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate.
What is the SMILES notation for [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate?
The canonical SMILES for [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate is CCCOC(C(=O)O[C@H]1CC[C@@H]2CC[C@@H]1N2C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate?
The InChIKey is HKGIWDBWRYKYTC-VABKMULXSA-N. The full InChI is InChI=1S/C25H31NO3/c1-3-18-28-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(27)29-23-17-15-21-14-16-22(23)26(21)2/h4-13,21-23H,3,14-18H2,1-2H3/t21-,22-,23-/m0/s1.
What are the key properties of [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate?
[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate has a molecular weight of 393.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate is sourced from PubChem (CID 98560663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).