methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate

C10H16N2O4 — CID 20824388

IUPACmethyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)Cc1nc(CO)no1
InChIInChI=1S/C10H16N2O4/c1-10(2,5-9(14)15-3)4-8-11-7(6-13)12-16-8/h13H,4-6H2,1-3H3
InChIKeyLULPYRZXCOXONQ-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.69
Rot. Bonds5

About methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate

methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate (PubChem CID 20824388) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
PubChem CID20824388
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namemethyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate
SMILESCOC(=O)CC(C)(C)Cc1nc(CO)no1
InChIInChI=1S/C10H16N2O4/c1-10(2,5-9(14)15-3)4-8-11-7(6-13)12-16-8/h13H,4-6H2,1-3H3
InChIKeyLULPYRZXCOXONQ-UHFFFAOYSA-N
XLogP0.69
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The IUPAC name of methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate (CID 20824388) is methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate is COC(=O)CC(C)(C)Cc1nc(CO)no1.
What is the InChIKey of methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
The InChIKey is LULPYRZXCOXONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-10(2,5-9(14)15-3)4-8-11-7(6-13)12-16-8/h13H,4-6H2,1-3H3.
What are the key properties of methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate?
methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate has a molecular weight of 228.25 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(hydroxymethyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutanoate is sourced from PubChem (CID 20824388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).