tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate

C19H25BrN4O2 — CID 145309740

IUPACtert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC2CCC1N2c1ncc(Br)cc1C#N
InChIInChI=1S/C19H25BrN4O2/c1-19(2,3)26-18(25)23(4)15-7-5-14-6-8-16(15)24(14)17-12(10-21)9-13(20)11-22-17/h9,11,14-16H,5-8H2,1-4H3
InChIKeyOWBSOHJBQZHPDV-UHFFFAOYSA-N
MW421.34 g/mol
LogP4.08
Rot. Bonds2

About tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate

tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate (PubChem CID 145309740) has the molecular formula C19H25BrN4O2 and a molecular weight of 421.34 g/mol. Its IUPAC name is tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate
PubChem CID145309740
Molecular FormulaC19H25BrN4O2
Molecular Weight421.34 g/mol
Exact Mass420.12
IUPAC Nametert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC2CCC1N2c1ncc(Br)cc1C#N
InChIInChI=1S/C19H25BrN4O2/c1-19(2,3)26-18(25)23(4)15-7-5-14-6-8-16(15)24(14)17-12(10-21)9-13(20)11-22-17/h9,11,14-16H,5-8H2,1-4H3
InChIKeyOWBSOHJBQZHPDV-UHFFFAOYSA-N
XLogP4.08
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

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tert-butyl N-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]-N-methylcarbamate
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tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate (CID 145309740) is tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC2CCC1N2c1ncc(Br)cc1C#N.
What is the InChIKey of tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate?
The InChIKey is OWBSOHJBQZHPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O2/c1-19(2,3)26-18(25)23(4)15-7-5-14-6-8-16(15)24(14)17-12(10-21)9-13(20)11-22-17/h9,11,14-16H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate?
tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate has a molecular weight of 421.34 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-(5-bromo-3-cyano-2-pyridinyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 145309740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).