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

C9H14N2O4 — CID 168885311

IUPACethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)CO)no1
InChIInChI=1S/C9H14N2O4/c1-4-14-7(13)6-10-8(11-15-6)9(2,3)5-12/h12H,4-5H2,1-3H3
InChIKeySVOACFSJZPFPFX-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.52
Rot. Bonds4

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

ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 168885311) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID168885311
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nameethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(C(C)(C)CO)no1
InChIInChI=1S/C9H14N2O4/c1-4-14-7(13)6-10-8(11-15-6)9(2,3)5-12/h12H,4-5H2,1-3H3
InChIKeySVOACFSJZPFPFX-UHFFFAOYSA-N
XLogP0.52
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate (CID 168885311) is ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(C(C)(C)CO)no1.
What is the InChIKey of ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is SVOACFSJZPFPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-4-14-7(13)6-10-8(11-15-6)9(2,3)5-12/h12H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 168885311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).