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

C15H18BrNO3 — CID 59187157

IUPAC1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate
SMILESO=C(OCc1cccc(Br)c1)OC1CN2CCC1CC2
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-2-11(8-13)10-19-15(18)20-14-9-17-6-4-12(14)5-7-17/h1-3,8,12,14H,4-7,9-10H2
InChIKeySSDFKFNINOCBQC-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.20
Rot. Bonds3

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

1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate (PubChem CID 59187157) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate
PubChem CID59187157
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate
SMILESO=C(OCc1cccc(Br)c1)OC1CN2CCC1CC2
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-2-11(8-13)10-19-15(18)20-14-9-17-6-4-12(14)5-7-17/h1-3,8,12,14H,4-7,9-10H2
InChIKeySSDFKFNINOCBQC-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate (CID 59187157) is 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate is O=C(OCc1cccc(Br)c1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate?
The InChIKey is SSDFKFNINOCBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-13-3-1-2-11(8-13)10-19-15(18)20-14-9-17-6-4-12(14)5-7-17/h1-3,8,12,14H,4-7,9-10H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate?
1-azabicyclo[2.2.2]octan-3-yl (3-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 1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate is sourced from PubChem (CID 59187157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).