(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate

C14H17BrN2O2 — CID 579884

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cncc(Br)c1)C2
InChIInChI=1S/C14H17BrN2O2/c1-17-11-2-3-12(17)6-13(5-11)19-14(18)9-4-10(15)8-16-7-9/h4,7-8,11-13H,2-3,5-6H2,1H3
InChIKeyXZLKQWWMJLSYRM-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.63
Rot. Bonds2

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate (PubChem CID 579884) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate
PubChem CID579884
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1cncc(Br)c1)C2
InChIInChI=1S/C14H17BrN2O2/c1-17-11-2-3-12(17)6-13(5-11)19-14(18)9-4-10(15)8-16-7-9/h4,7-8,11-13H,2-3,5-6H2,1H3
InChIKeyXZLKQWWMJLSYRM-UHFFFAOYSA-N
XLogP2.63
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate (CID 579884) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate is CN1C2CCC1CC(OC(=O)c1cncc(Br)c1)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate?
The InChIKey is XZLKQWWMJLSYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-17-11-2-3-12(17)6-13(5-11)19-14(18)9-4-10(15)8-16-7-9/h4,7-8,11-13H,2-3,5-6H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate has a molecular weight of 325.21 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 579884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).