tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate

C14H15N3O4 — CID 10803353

IUPACtert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2noc(C(N)=O)n2)cc1
InChIInChI=1S/C14H15N3O4/c1-14(2,3)20-13(19)9-6-4-8(5-7-9)11-16-12(10(15)18)21-17-11/h4-7H,1-3H3,(H2,15,18)
InChIKeyQIULRRPRFBQBQR-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.79
Rot. Bonds3

About tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate

tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate (PubChem CID 10803353) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate
PubChem CID10803353
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Nametert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(-c2noc(C(N)=O)n2)cc1
InChIInChI=1S/C14H15N3O4/c1-14(2,3)20-13(19)9-6-4-8(5-7-9)11-16-12(10(15)18)21-17-11/h4-7H,1-3H3,(H2,15,18)
InChIKeyQIULRRPRFBQBQR-UHFFFAOYSA-N
XLogP1.79
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
3-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 154784421
tert-butyl 4-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]benzoate
CID 173271816
3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 25249929
methyl 4-[5-(3-aminobutan-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 120841371
3-(1H-indol-6-yl)-1,2,4-oxadiazole-5-carboxamide
CID 42568930
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647155
methyl 4-[3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazol-5-yl]benzoate
CID 130232626
tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-[amino(dihydroxy)methyl]benzoate
CID 144609982
3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole-5-carbohydrazide
CID 2744635
ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate?
The IUPAC name of tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate (CID 10803353) is tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate.
What is the SMILES notation for tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate?
The canonical SMILES for tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate is CC(C)(C)OC(=O)c1ccc(-c2noc(C(N)=O)n2)cc1.
What is the InChIKey of tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate?
The InChIKey is QIULRRPRFBQBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-14(2,3)20-13(19)9-6-4-8(5-7-9)11-16-12(10(15)18)21-17-11/h4-7H,1-3H3,(H2,15,18).
What are the key properties of tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate?
tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate has a molecular weight of 289.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-carbamoyl-1,2,4-oxadiazol-3-yl)benzoate is sourced from PubChem (CID 10803353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).