ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate

C9H13FN2O3 — CID 150821732

IUPACethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(C)(C)CF)n1
InChIInChI=1S/C9H13FN2O3/c1-4-14-7(13)6-11-8(15-12-6)9(2,3)5-10/h4-5H2,1-3H3
InChIKeyKKBQQSABURRNJZ-UHFFFAOYSA-N
MW216.21 g/mol
LogP1.49
Rot. Bonds4

About ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate

ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate (PubChem CID 150821732) has the molecular formula C9H13FN2O3 and a molecular weight of 216.21 g/mol. Its IUPAC name is ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate
PubChem CID150821732
Molecular FormulaC9H13FN2O3
Molecular Weight216.21 g/mol
Exact Mass216.09
IUPAC Nameethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(C(C)(C)CF)n1
InChIInChI=1S/C9H13FN2O3/c1-4-14-7(13)6-11-8(15-12-6)9(2,3)5-10/h4-5H2,1-3H3
InChIKeyKKBQQSABURRNJZ-UHFFFAOYSA-N
XLogP1.49
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate (CID 150821732) is ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(C(C)(C)CF)n1.
What is the InChIKey of ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is KKBQQSABURRNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O3/c1-4-14-7(13)6-11-8(15-12-6)9(2,3)5-10/h4-5H2,1-3H3.
What are the key properties of ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 216.21 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-fluoro-2-methylpropan-2-yl)-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 150821732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).