ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate

C9H14N2O3 — CID 23358677

IUPACethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C(C)(C)C)o1
InChIInChI=1S/C9H14N2O3/c1-5-13-7(12)6-10-11-8(14-6)9(2,3)4/h5H2,1-4H3
InChIKeyXRRWIQFBADWOLM-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.54
Rot. Bonds2

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

ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 23358677) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID23358677
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(C(C)(C)C)o1
InChIInChI=1S/C9H14N2O3/c1-5-13-7(12)6-10-11-8(14-6)9(2,3)4/h5H2,1-4H3
InChIKeyXRRWIQFBADWOLM-UHFFFAOYSA-N
XLogP1.54
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate (CID 23358677) is ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(C(C)(C)C)o1.
What is the InChIKey of ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is XRRWIQFBADWOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-5-13-7(12)6-10-11-8(14-6)9(2,3)4/h5H2,1-4H3.
What are the key properties of ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 23358677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).