[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C24H30N2O3 — CID 92573683

IUPAC[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCN(C)C[C@H]1[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C2CCN1CC2
InChIInChI=1S/C24H30N2O3/c1-25(2)17-21-22(18-13-15-26(21)16-14-18)29-23(27)24(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-22,28H,13-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyFFPATKGBQDEKQE-VXKWHMMOSA-N
MW394.51 g/mol
LogP2.49
Rot. Bonds6

About [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 92573683) has the molecular formula C24H30N2O3 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID92573683
Molecular FormulaC24H30N2O3
Molecular Weight394.51 g/mol
Exact Mass394.23
IUPAC Name[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCN(C)C[C@H]1[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C2CCN1CC2
InChIInChI=1S/C24H30N2O3/c1-25(2)17-21-22(18-13-15-26(21)16-14-18)29-23(27)24(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-22,28H,13-17H2,1-2H3/t21-,22-/m0/s1
InChIKeyFFPATKGBQDEKQE-VXKWHMMOSA-N
XLogP2.49
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate with MolForge

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Related Compounds

[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate
CID 22081118
[4-(dimethylamino)cyclohexyl] 2-hydroxy-2,2-diphenylacetate
CID 70907246
[(2R,3S)-2-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 92759345
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443
(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
CID 92855542
[(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-(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
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
CID 68942830
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
1-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-hydroxy-3-phenylbutan-1-one
CID 110025380
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-methyl-2-phenylpropanoic acid
CID 62887647

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 92573683) is [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is CN(C)C[C@H]1[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C2CCN1CC2.
What is the InChIKey of [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is FFPATKGBQDEKQE-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-25(2)17-21-22(18-13-15-26(21)16-14-18)29-23(27)24(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-22,28H,13-17H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 394.51 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 92573683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).