[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate

C20H26F2N2O2 — CID 86688947

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(c1ccc(F)cc1F)N1CCCCC1
InChIInChI=1S/C20H26F2N2O2/c21-15-4-5-16(17(22)12-15)19(24-8-2-1-3-9-24)20(25)26-18-13-23-10-6-14(18)7-11-23/h4-5,12,14,18-19H,1-3,6-11,13H2/t18-,19?/m0/s1
InChIKeyRECXRIBCHGUVGX-OYKVQYDMSA-N
MW364.44 g/mol
LogP3.13
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate (PubChem CID 86688947) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
PubChem CID86688947
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(c1ccc(F)cc1F)N1CCCCC1
InChIInChI=1S/C20H26F2N2O2/c21-15-4-5-16(17(22)12-15)19(24-8-2-1-3-9-24)20(25)26-18-13-23-10-6-14(18)7-11-23/h4-5,12,14,18-19H,1-3,6-11,13H2/t18-,19?/m0/s1
InChIKeyRECXRIBCHGUVGX-OYKVQYDMSA-N
XLogP3.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate with MolForge

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Related Compounds

methyl 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
CID 116860455
2-(azepan-1-yl)-2-(2,4-difluorophenyl)ethanethioamide
CID 84748603
2-(2,4-difluorophenyl)-2-piperidin-1-ylethanol
CID 54775718
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
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] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(2-fluorophenyl)acetate
CID 59401183
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-2,4-difluoroanilino]methyl]benzoic acid
CID 134247100
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
CID 134280101
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate
CID 67606499

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate (CID 86688947) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate is O=C(O[C@H]1CN2CCC1CC2)C(c1ccc(F)cc1F)N1CCCCC1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate?
The InChIKey is RECXRIBCHGUVGX-OYKVQYDMSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c21-15-4-5-16(17(22)12-15)19(24-8-2-1-3-9-24)20(25)26-18-13-23-10-6-14(18)7-11-23/h4-5,12,14,18-19H,1-3,6-11,13H2/t18-,19?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate has a molecular weight of 364.44 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate is sourced from PubChem (CID 86688947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).