methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate

C14H15N3O6 — CID 122572331

IUPACmethyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate
SMILESCOCc1noc(CNC(=O)c2cc(O)cc(C(=O)OC)c2)n1
InChIInChI=1S/C14H15N3O6/c1-21-7-11-16-12(23-17-11)6-15-13(19)8-3-9(14(20)22-2)5-10(18)4-8/h3-5,18H,6-7H2,1-2H3,(H,15,19)
InChIKeyXAYCREKCWGQZHD-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.64
Rot. Bonds6

About methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate

methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate (PubChem CID 122572331) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate
PubChem CID122572331
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Namemethyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate
SMILESCOCc1noc(CNC(=O)c2cc(O)cc(C(=O)OC)c2)n1
InChIInChI=1S/C14H15N3O6/c1-21-7-11-16-12(23-17-11)6-15-13(19)8-3-9(14(20)22-2)5-10(18)4-8/h3-5,18H,6-7H2,1-2H3,(H,15,19)
InChIKeyXAYCREKCWGQZHD-UHFFFAOYSA-N
XLogP0.64
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate (CID 122572331) is methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate is COCc1noc(CNC(=O)c2cc(O)cc(C(=O)OC)c2)n1.
What is the InChIKey of methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate?
The InChIKey is XAYCREKCWGQZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-21-7-11-16-12(23-17-11)6-15-13(19)8-3-9(14(20)22-2)5-10(18)4-8/h3-5,18H,6-7H2,1-2H3,(H,15,19).
What are the key properties of methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate?
methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate has a molecular weight of 321.29 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-5-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]benzoate is sourced from PubChem (CID 122572331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).