propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate

C10H16N2O3 — CID 146026804

IUPACpropan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
SMILESCC(C)OC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C10H16N2O3/c1-6(2)14-8(13)7-11-9(15-12-7)10(3,4)5/h6H,1-5H3
InChIKeyYQOIEXNWBDPUNR-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.93
Rot. Bonds2

About propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate

propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate (PubChem CID 146026804) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
PubChem CID146026804
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namepropan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate
SMILESCC(C)OC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C10H16N2O3/c1-6(2)14-8(13)7-11-9(15-12-7)10(3,4)5/h6H,1-5H3
InChIKeyYQOIEXNWBDPUNR-UHFFFAOYSA-N
XLogP1.93
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate (CID 146026804) is propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate is CC(C)OC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is YQOIEXNWBDPUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6(2)14-8(13)7-11-9(15-12-7)10(3,4)5/h6H,1-5H3.
What are the key properties of propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate?
propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-tert-butyl-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 146026804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).