[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate

C20H19Cl2FN2O2 — CID 138711343

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C20H19Cl2FN2O2/c21-16-3-1-13(9-17(16)22)15-10-14(23)2-4-18(15)24-20(26)27-19-11-25-7-5-12(19)6-8-25/h1-4,9-10,12,19H,5-8,11H2,(H,24,26)/t19-/m0/s1
InChIKeyLVPIEYVPDBYBIT-IBGZPJMESA-N
MW409.29 g/mol
LogP5.44
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate (PubChem CID 138711343) has the molecular formula C20H19Cl2FN2O2 and a molecular weight of 409.29 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
PubChem CID138711343
Molecular FormulaC20H19Cl2FN2O2
Molecular Weight409.29 g/mol
Exact Mass408.08
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
SMILESO=C(Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C20H19Cl2FN2O2/c21-16-3-1-13(9-17(16)22)15-10-14(23)2-4-18(15)24-20(26)27-19-11-25-7-5-12(19)6-8-25/h1-4,9-10,12,19H,5-8,11H2,(H,24,26)/t19-/m0/s1
InChIKeyLVPIEYVPDBYBIT-IBGZPJMESA-N
XLogP5.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate (CID 138711343) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate is O=C(Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
The InChIKey is LVPIEYVPDBYBIT-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19Cl2FN2O2/c21-16-3-1-13(9-17(16)22)15-10-14(23)2-4-18(15)24-20(26)27-19-11-25-7-5-12(19)6-8-25/h1-4,9-10,12,19H,5-8,11H2,(H,24,26)/t19-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate has a molecular weight of 409.29 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate is sourced from PubChem (CID 138711343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).