(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate

C13H14N2O4 — CID 55539427

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
SMILESCC(C)c1noc(COC(=O)c2cccc(O)c2)n1
InChIInChI=1S/C13H14N2O4/c1-8(2)12-14-11(19-15-12)7-18-13(17)9-4-3-5-10(16)6-9/h3-6,8,16H,7H2,1-2H3
InChIKeyLEELHKBSZLTMCS-UHFFFAOYSA-N
MW262.26 g/mol
LogP2.26
Rot. Bonds4

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate (PubChem CID 55539427) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
PubChem CID55539427
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
SMILESCC(C)c1noc(COC(=O)c2cccc(O)c2)n1
InChIInChI=1S/C13H14N2O4/c1-8(2)12-14-11(19-15-12)7-18-13(17)9-4-3-5-10(16)6-9/h3-6,8,16H,7H2,1-2H3
InChIKeyLEELHKBSZLTMCS-UHFFFAOYSA-N
XLogP2.26
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55539579
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 30591293
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate
CID 24649755
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
CID 46528753
ethyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60721315
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 30591489
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55539950
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 46528722
4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzamide
CID 30591348
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 46528666
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 46528767
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate
CID 31530709

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate (CID 55539427) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate is CC(C)c1noc(COC(=O)c2cccc(O)c2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate?
The InChIKey is LEELHKBSZLTMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8(2)12-14-11(19-15-12)7-18-13(17)9-4-3-5-10(16)6-9/h3-6,8,16H,7H2,1-2H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate has a molecular weight of 262.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate is sourced from PubChem (CID 55539427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).