tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate

C14H16N2O3 — CID 142791627

IUPACtert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)12-16-15-11(18-12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyVJDBMIQOAQQOQP-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate

tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 142791627) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID142791627
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nametert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nnc(Cc2ccccc2)o1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)12-16-15-11(18-12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyVJDBMIQOAQQOQP-UHFFFAOYSA-N
XLogP2.62
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-tert-butylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82132783
5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82128802
5-benzyl-N-propyl-1,3,4-oxadiazole-2-carboxamide
CID 110393170
tert-butyl 4-amino-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)-hydroxymethyl]butanoate
CID 69434028
5-benzyl-N-butyl-1,3,4-oxadiazole-2-carboxamide
CID 110393174
5-benzyl-N-(1-phenylethyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393199
tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
CID 132534767
ethyl 5-[(3-bromophenyl)methyl]-1,3,4-oxadiazole-2-carboxylate
CID 112619281
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
CID 139483469
ethyl 2-(5-benzyl-1,3,4-oxadiazol-2-yl)acetate
CID 164897034
5-benzyl-N-(2,6-difluorophenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110393360
methyl 1-(5-benzyl-1,3,4-oxadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate (CID 142791627) is tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate is CC(C)(C)OC(=O)c1nnc(Cc2ccccc2)o1.
What is the InChIKey of tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is VJDBMIQOAQQOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)12-16-15-11(18-12)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate?
tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 142791627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).