5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

C13H18N2O6 — CID 102689978

IUPAC5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESCOC1(c2noc(C3CCC(C(=O)O)O3)n2)CCOCC1
InChIInChI=1S/C13H18N2O6/c1-18-13(4-6-19-7-5-13)12-14-10(21-15-12)8-2-3-9(20-8)11(16)17/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyGQADNTITOVAUIF-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.03
Rot. Bonds4

About 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid

5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (PubChem CID 102689978) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
PubChem CID102689978
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid
SMILESCOC1(c2noc(C3CCC(C(=O)O)O3)n2)CCOCC1
InChIInChI=1S/C13H18N2O6/c1-18-13(4-6-19-7-5-13)12-14-10(21-15-12)8-2-3-9(20-8)11(16)17/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyGQADNTITOVAUIF-UHFFFAOYSA-N
XLogP1.03
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid (CID 102689978) is 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is COC1(c2noc(C3CCC(C(=O)O)O3)n2)CCOCC1.
What is the InChIKey of 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
The InChIKey is GQADNTITOVAUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-18-13(4-6-19-7-5-13)12-14-10(21-15-12)8-2-3-9(20-8)11(16)17/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid?
5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid has a molecular weight of 298.30 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102689978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).