tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

C15H20N2O2S — CID 10913353

IUPACtert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2Sc1ccccn1
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)19-14(18)17-9-10-8-11(17)13(10)20-12-6-4-5-7-16-12/h4-7,10-11,13H,8-9H2,1-3H3/t10-,11-,13+/m1/s1
InChIKeyWGBPOPWHTQPJRC-WZRBSPASSA-N
MW292.40 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 10913353) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID10913353
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Nametert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2Sc1ccccn1
InChIInChI=1S/C15H20N2O2S/c1-15(2,3)19-14(18)17-9-10-8-11(17)13(10)20-12-6-4-5-7-16-12/h4-7,10-11,13H,8-9H2,1-3H3/t10-,11-,13+/m1/s1
InChIKeyWGBPOPWHTQPJRC-WZRBSPASSA-N
XLogP3.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-pyridin-2-ylsulfanylpiperidine-1-carboxylate
CID 95387140
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl (2S)-2-pyridin-2-ylsulfanylcarbonylpyrrolidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158451373
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl (3S)-3-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxylate
CID 86331864
tert-butyl 7-[(4-methyl-3-pyridin-2-ylphenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 169175921
tert-butyl (1S,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53306128
1-O-tert-butyl 2-O-methyl 4-pyrimidin-2-ylsulfanylpyrrolidine-1,2-dicarboxylate
CID 3313123
tert-butyl 3-pyridin-2-yl-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
CID 71924163
tert-butyl (2S,4S)-4-hydroxy-2-(3-pyridin-2-yl-1,2-oxazol-5-yl)pyrrolidine-1-carboxylate
CID 69318335

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 10913353) is tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H]2Sc1ccccn1.
What is the InChIKey of tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is WGBPOPWHTQPJRC-WZRBSPASSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-15(2,3)19-14(18)17-9-10-8-11(17)13(10)20-12-6-4-5-7-16-12/h4-7,10-11,13H,8-9H2,1-3H3/t10-,11-,13+/m1/s1.
What are the key properties of tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 292.40 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R,5S)-5-pyridin-2-ylsulfanyl-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 10913353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).