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[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate

C19H24BrNO2 — CID 118981088

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)C1(c2cccc(Br)c2)CCCC1
InChIInChI=1S/C19H24BrNO2/c20-16-5-3-4-15(12-16)19(8-1-2-9-19)18(22)23-17-13-21-10-6-14(17)7-11-21/h3-5,12,14,17H,1-2,6-11,13H2/t17-/m0/s1
InChIKeyARXBAWMWPLXBDK-KRWDZBQOSA-N
MW378.31 g/mol
LogP3.90
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate (PubChem CID 118981088) has the molecular formula C19H24BrNO2 and a molecular weight of 378.31 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate
PubChem CID118981088
Molecular FormulaC19H24BrNO2
Molecular Weight378.31 g/mol
Exact Mass377.10
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate
SMILESO=C(O[C@H]1CN2CCC1CC2)C1(c2cccc(Br)c2)CCCC1
InChIInChI=1S/C19H24BrNO2/c20-16-5-3-4-15(12-16)19(8-1-2-9-19)18(22)23-17-13-21-10-6-14(17)7-11-21/h3-5,12,14,17H,1-2,6-11,13H2/t17-/m0/s1
InChIKeyARXBAWMWPLXBDK-KRWDZBQOSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
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] 1-(3-bromophenyl)cyclopentane-1-carboxylate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate (CID 118981088) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate is O=C(O[C@H]1CN2CCC1CC2)C1(c2cccc(Br)c2)CCCC1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate?
The InChIKey is ARXBAWMWPLXBDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24BrNO2/c20-16-5-3-4-15(12-16)19(8-1-2-9-19)18(22)23-17-13-21-10-6-14(17)7-11-21/h3-5,12,14,17H,1-2,6-11,13H2/t17-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate has a molecular weight of 378.31 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 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] 1-(3-bromophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 118981088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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