[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate

C15H18BrNO3 — CID 59187190

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate
SMILESO=C(OCc1ccc(Br)cc1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-11(2-4-13)10-19-15(18)20-14-9-17-7-5-12(14)6-8-17/h1-4,12,14H,5-10H2/t14-/m0/s1
InChIKeyZGYMJPLXDWMIGO-AWEZNQCLSA-N
MW340.22 g/mol
LogP3.20
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate (PubChem CID 59187190) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate
PubChem CID59187190
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate
SMILESO=C(OCc1ccc(Br)cc1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-11(2-4-13)10-19-15(18)20-14-9-17-7-5-12(14)6-8-17/h1-4,12,14H,5-10H2/t14-/m0/s1
InChIKeyZGYMJPLXDWMIGO-AWEZNQCLSA-N
XLogP3.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate
CID 59187157
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride
CID 23295014
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
1-azabicyclo[2.2.2]octan-3-yl N-benzyl-N-(3-bromophenyl)carbamate
CID 10158758
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride
CID 2728860
1-azabicyclo[2.2.2]octan-3-yl 2-amino-2-(4-chlorophenyl)acetate
CID 67606499
1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate
CID 67133395

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate (CID 59187190) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate is O=C(OCc1ccc(Br)cc1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate?
The InChIKey is ZGYMJPLXDWMIGO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-13-3-1-11(2-4-13)10-19-15(18)20-14-9-17-7-5-12(14)6-8-17/h1-4,12,14H,5-10H2/t14-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate has a molecular weight of 340.22 g/mol, XLogP of 3.20, 3 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] (4-bromophenyl)methyl carbonate is sourced from PubChem (CID 59187190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).