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

C13H20N4O3 — CID 15813431

IUPACtert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1noc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H20N4O3/c1-8-14-11(20-15-8)16-6-10-5-9(16)7-17(10)12(18)19-13(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyRXIHEDVUBZOPPD-NXEZZACHSA-N
MW280.33 g/mol
LogP1.58
Rot. Bonds1

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

tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 15813431) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID15813431
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1noc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H20N4O3/c1-8-14-11(20-15-8)16-6-10-5-9(16)7-17(10)12(18)19-13(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1
InChIKeyRXIHEDVUBZOPPD-NXEZZACHSA-N
XLogP1.58
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 15813431) is tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1noc(N2C[C@H]3C[C@@H]2CN3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RXIHEDVUBZOPPD-NXEZZACHSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8-14-11(20-15-8)16-6-10-5-9(16)7-17(10)12(18)19-13(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 15813431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).