1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate

C14H17BrN2O2 — CID 10019186

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate
SMILESO=C(Nc1ccc(Br)cc1)OC1CN2CCC1CC2
InChIInChI=1S/C14H17BrN2O2/c15-11-1-3-12(4-2-11)16-14(18)19-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)
InChIKeySLJMPDGIEKZJAU-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.09
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate

1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate (PubChem CID 10019186) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate
PubChem CID10019186
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate
SMILESO=C(Nc1ccc(Br)cc1)OC1CN2CCC1CC2
InChIInChI=1S/C14H17BrN2O2/c15-11-1-3-12(4-2-11)16-14(18)19-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18)
InChIKeySLJMPDGIEKZJAU-UHFFFAOYSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate (CID 10019186) is 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate is O=C(Nc1ccc(Br)cc1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate?
The InChIKey is SLJMPDGIEKZJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-11-1-3-12(4-2-11)16-14(18)19-13-9-17-7-5-10(13)6-8-17/h1-4,10,13H,5-9H2,(H,16,18).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate has a molecular weight of 325.21 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(4-bromophenyl)carbamate is sourced from PubChem (CID 10019186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).