bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate

C22H23F2NO2 — CID 161033238

IUPACbis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
SMILESO=C(C[C@H]1CN2CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C22H23F2NO2/c23-19-5-1-3-16(11-19)22(17-4-2-6-20(24)12-17)27-21(26)13-18-14-25-9-7-15(18)8-10-25/h1-6,11-12,15,18,22H,7-10,13-14H2/t18-/m0/s1
InChIKeyTZXDWOVNCXMTJA-SFHVURJKSA-N
MW371.43 g/mol
LogP4.33
Rot. Bonds5

About bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate

bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate (PubChem CID 161033238) has the molecular formula C22H23F2NO2 and a molecular weight of 371.43 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
PubChem CID161033238
Molecular FormulaC22H23F2NO2
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namebis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate
SMILESO=C(C[C@H]1CN2CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C22H23F2NO2/c23-19-5-1-3-16(11-19)22(17-4-2-6-20(24)12-17)27-21(26)13-18-14-25-9-7-15(18)8-10-25/h1-6,11-12,15,18,22H,7-10,13-14H2/t18-/m0/s1
InChIKeyTZXDWOVNCXMTJA-SFHVURJKSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis(3-fluorophenyl)methyl N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamate
CID 66575633
1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
CID 58035471
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
CID 58579951
bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
CID 158792276
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate
CID 91550212
1-[bis(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912751
ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate
CID 155906430
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid
CID 134280196
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate
CID 145196391
1-[(3R)-3-(3-fluorophenyl)-3-hydroxypropanoyl]piperidine-4-carboxylic acid
CID 124703729

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate?
The IUPAC name of bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate (CID 161033238) is bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate?
The canonical SMILES for bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate is O=C(C[C@H]1CN2CCC1CC2)OC(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate?
The InChIKey is TZXDWOVNCXMTJA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2NO2/c23-19-5-1-3-16(11-19)22(17-4-2-6-20(24)12-17)27-21(26)13-18-14-25-9-7-15(18)8-10-25/h1-6,11-12,15,18,22H,7-10,13-14H2/t18-/m0/s1.
What are the key properties of bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate?
bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate has a molecular weight of 371.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl 2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetate is sourced from PubChem (CID 161033238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).