tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C13H19N3O2S — CID 58946432

IUPACtert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1nccs1
InChIInChI=1S/C13H19N3O2S/c1-13(2,3)18-12(17)16-8-9-6-10(16)7-15(9)11-14-4-5-19-11/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyCTIYOARNXONQJK-NXEZZACHSA-N
MW281.38 g/mol
LogP2.34
Rot. Bonds1

About tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58946432) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58946432
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Nametert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1nccs1
InChIInChI=1S/C13H19N3O2S/c1-13(2,3)18-12(17)16-8-9-6-10(16)7-15(9)11-14-4-5-19-11/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyCTIYOARNXONQJK-NXEZZACHSA-N
XLogP2.34
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 58946432) is tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1nccs1.
What is the InChIKey of tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CTIYOARNXONQJK-NXEZZACHSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(2,3)18-12(17)16-8-9-6-10(16)7-15(9)11-14-4-5-19-11/h4-5,9-10H,6-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-(1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58946432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).