3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole

C11H18N2O2 — CID 129381279

IUPAC3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CCO[C@@H]1c1nc(C(C)(C)C)no1
InChIInChI=1S/C11H18N2O2/c1-7-5-6-14-8(7)9-12-10(13-15-9)11(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyVQAVMLDVASUYIM-YUMQZZPRSA-N
MW210.28 g/mol
LogP2.46
Rot. Bonds1

About 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole

3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole (PubChem CID 129381279) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole
PubChem CID129381279
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole
SMILESC[C@H]1CCO[C@@H]1c1nc(C(C)(C)C)no1
InChIInChI=1S/C11H18N2O2/c1-7-5-6-14-8(7)9-12-10(13-15-9)11(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
InChIKeyVQAVMLDVASUYIM-YUMQZZPRSA-N
XLogP2.46
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole (CID 129381279) is 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole is C[C@H]1CCO[C@@H]1c1nc(C(C)(C)C)no1.
What is the InChIKey of 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole?
The InChIKey is VQAVMLDVASUYIM-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7-5-6-14-8(7)9-12-10(13-15-9)11(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole?
3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole has a molecular weight of 210.28 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(2S,3S)-3-methyloxolan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 129381279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).