(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate

C13H20N2O4 — CID 75416746

IUPAC(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate
SMILESCC(C)(C)c1nc(COC(=O)C2CCOCC2)no1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)12-14-10(15-19-12)8-18-11(16)9-4-6-17-7-5-9/h9H,4-8H2,1-3H3
InChIKeyIOABJCWNBHMJKO-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.84
Rot. Bonds3

About (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate

(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate (PubChem CID 75416746) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate.

Molecular Properties

Compound Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate
PubChem CID75416746
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate
SMILESCC(C)(C)c1nc(COC(=O)C2CCOCC2)no1
InChIInChI=1S/C13H20N2O4/c1-13(2,3)12-14-10(15-19-12)8-18-11(16)9-4-6-17-7-5-9/h9H,4-8H2,1-3H3
InChIKeyIOABJCWNBHMJKO-UHFFFAOYSA-N
XLogP1.84
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate?
The IUPAC name of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate (CID 75416746) is (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate.
What is the SMILES notation for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate?
The canonical SMILES for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate is CC(C)(C)c1nc(COC(=O)C2CCOCC2)no1.
What is the InChIKey of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate?
The InChIKey is IOABJCWNBHMJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)12-14-10(15-19-12)8-18-11(16)9-4-6-17-7-5-9/h9H,4-8H2,1-3H3.
What are the key properties of (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate?
(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate has a molecular weight of 268.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl oxane-4-carboxylate is sourced from PubChem (CID 75416746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).