tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate

C20H28BrN3O2 — CID 155406000

IUPACtert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C12CC3CC(C1)N(c1ccc(Br)cn1)C(C3)C2
InChIInChI=1S/C20H28BrN3O2/c1-19(2,3)26-18(25)23(4)20-9-13-7-15(10-20)24(16(8-13)11-20)17-6-5-14(21)12-22-17/h5-6,12-13,15-16H,7-11H2,1-4H3
InChIKeyLUTQYMVJGODGNA-UHFFFAOYSA-N
MW422.37 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate

tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate (PubChem CID 155406000) has the molecular formula C20H28BrN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate
PubChem CID155406000
Molecular FormulaC20H28BrN3O2
Molecular Weight422.37 g/mol
Exact Mass421.14
IUPAC Nametert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C12CC3CC(C1)N(c1ccc(Br)cn1)C(C3)C2
InChIInChI=1S/C20H28BrN3O2/c1-19(2,3)26-18(25)23(4)20-9-13-7-15(10-20)24(16(8-13)11-20)17-6-5-14(21)12-22-17/h5-6,12-13,15-16H,7-11H2,1-4H3
InChIKeyLUTQYMVJGODGNA-UHFFFAOYSA-N
XLogP4.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate (CID 155406000) is tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C12CC3CC(C1)N(c1ccc(Br)cn1)C(C3)C2.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate?
The InChIKey is LUTQYMVJGODGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O2/c1-19(2,3)26-18(25)23(4)20-9-13-7-15(10-20)24(16(8-13)11-20)17-6-5-14(21)12-22-17/h5-6,12-13,15-16H,7-11H2,1-4H3.
What are the key properties of tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate?
tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate has a molecular weight of 422.37 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-pyridinyl)-2-azatricyclo[3.3.1.13,7]decan-5-yl]-N-methylcarbamate is sourced from PubChem (CID 155406000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).