tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C17H23BrN2O2 — CID 118126227

IUPACtert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1ncc(C2CC3CCC2N3C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C17H23BrN2O2/c1-10-14(18)7-11(9-19-10)13-8-12-5-6-15(13)20(12)16(21)22-17(2,3)4/h7,9,12-13,15H,5-6,8H2,1-4H3
InChIKeyDAHNMRRMSRIFAB-UHFFFAOYSA-N
MW367.29 g/mol
LogP4.41
Rot. Bonds1

About tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 118126227) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID118126227
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Nametert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1ncc(C2CC3CCC2N3C(=O)OC(C)(C)C)cc1Br
InChIInChI=1S/C17H23BrN2O2/c1-10-14(18)7-11(9-19-10)13-8-12-5-6-15(13)20(12)16(21)22-17(2,3)4/h7,9,12-13,15H,5-6,8H2,1-4H3
InChIKeyDAHNMRRMSRIFAB-UHFFFAOYSA-N
XLogP4.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 118126227) is tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is Cc1ncc(C2CC3CCC2N3C(=O)OC(C)(C)C)cc1Br.
What is the InChIKey of tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is DAHNMRRMSRIFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-10-14(18)7-11(9-19-10)13-8-12-5-6-15(13)20(12)16(21)22-17(2,3)4/h7,9,12-13,15H,5-6,8H2,1-4H3.
What are the key properties of tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 367.29 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-6-methyl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 118126227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).