tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate

C18H26N2O2S — CID 178146536

IUPACtert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(Sc3ccccn3)(CC1)CC2
InChIInChI=1S/C18H26N2O2S/c1-16(2,3)22-15(21)20-17-7-10-18(11-8-17,12-9-17)23-14-6-4-5-13-19-14/h4-6,13H,7-12H2,1-3H3,(H,20,21)
InChIKeyNEPLXQYURIXFEY-UHFFFAOYSA-N
MW334.49 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate

tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate (PubChem CID 178146536) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate
PubChem CID178146536
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Nametert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(Sc3ccccn3)(CC1)CC2
InChIInChI=1S/C18H26N2O2S/c1-16(2,3)22-15(21)20-17-7-10-18(11-8-17,12-9-17)23-14-6-4-5-13-19-14/h4-6,13H,7-12H2,1-3H3,(H,20,21)
InChIKeyNEPLXQYURIXFEY-UHFFFAOYSA-N
XLogP4.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate?
The IUPAC name of tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate (CID 178146536) is tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate?
The canonical SMILES for tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate is CC(C)(C)OC(=O)NC12CCC(Sc3ccccn3)(CC1)CC2.
What is the InChIKey of tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate?
The InChIKey is NEPLXQYURIXFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-16(2,3)22-15(21)20-17-7-10-18(11-8-17,12-9-17)23-14-6-4-5-13-19-14/h4-6,13H,7-12H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate?
tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate has a molecular weight of 334.49 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-pyridin-2-ylsulfanyl-1-bicyclo[2.2.2]octanyl)carbamate is sourced from PubChem (CID 178146536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).