methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate

C14H16N2O3 — CID 112618883

IUPACmethyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2ccccc2C(C)(C)C)o1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)10-8-6-5-7-9(10)11-15-16-12(19-11)13(17)18-4/h5-8H,1-4H3
InChIKeyNPBFGXZLRIGGEK-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.82
Rot. Bonds2

About methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112618883) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112618883
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2ccccc2C(C)(C)C)o1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)10-8-6-5-7-9(10)11-15-16-12(19-11)13(17)18-4/h5-8H,1-4H3
InChIKeyNPBFGXZLRIGGEK-UHFFFAOYSA-N
XLogP2.82
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 104538298
2-(2-tert-butylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 150681431
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 112619157
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
methyl 5-(3-hydroxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685435
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
methyl 4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]benzoate
CID 110391791
methyl 2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carbonyl]amino]benzoate
CID 110391789
ethyl 5-(2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619292
2-(3-tert-butyl-2-methoxyphenyl)-5-methyl-1,3,4-oxadiazole
CID 126500067
methyl 5-anilino-1,3,4-oxadiazole-2-carboxylate
CID 15561719

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate (CID 112618883) is methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(-c2ccccc2C(C)(C)C)o1.
What is the InChIKey of methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is NPBFGXZLRIGGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)10-8-6-5-7-9(10)11-15-16-12(19-11)13(17)18-4/h5-8H,1-4H3.
What are the key properties of methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112618883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).