tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate

C16H24N6O3 — CID 154766241

IUPACtert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCc1noc(Cn2cc(CN3CCCC3C(=O)OC(C)(C)C)nn2)n1
InChIInChI=1S/C16H24N6O3/c1-11-17-14(25-19-11)10-22-9-12(18-20-22)8-21-7-5-6-13(21)15(23)24-16(2,3)4/h9,13H,5-8,10H2,1-4H3
InChIKeyRIRNOXNJJQBAEQ-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.32
Rot. Bonds5

About tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate

tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 154766241) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID154766241
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Nametert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate
SMILESCc1noc(Cn2cc(CN3CCCC3C(=O)OC(C)(C)C)nn2)n1
InChIInChI=1S/C16H24N6O3/c1-11-17-14(25-19-11)10-22-9-12(18-20-22)8-21-7-5-6-13(21)15(23)24-16(2,3)4/h9,13H,5-8,10H2,1-4H3
InChIKeyRIRNOXNJJQBAEQ-UHFFFAOYSA-N
XLogP1.32
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate (CID 154766241) is tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate is Cc1noc(Cn2cc(CN3CCCC3C(=O)OC(C)(C)C)nn2)n1.
What is the InChIKey of tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is RIRNOXNJJQBAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-11-17-14(25-19-11)10-22-9-12(18-20-22)8-21-7-5-6-13(21)15(23)24-16(2,3)4/h9,13H,5-8,10H2,1-4H3.
What are the key properties of tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate?
tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 348.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 154766241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).