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

C14H16N2O3 — CID 139483469

IUPACbenzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
SMILESCC(C)(C)c1nnc(C(=O)OCc2ccccc2)o1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)13-16-15-11(19-13)12(17)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyDHNREVOOJTZBIL-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.72
Rot. Bonds3

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

benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 139483469) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID139483469
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebenzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate
SMILESCC(C)(C)c1nnc(C(=O)OCc2ccccc2)o1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)13-16-15-11(19-13)12(17)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
InChIKeyDHNREVOOJTZBIL-UHFFFAOYSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4,5-dimethyl-1,3-oxazole-2-carboxylate
CID 134511513
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl 4-methyl-2-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 56930138
benzyl 5-tert-butyl-2-phenyl-1,3-thiazole-4-carboxylate
CID 44557232
tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate
CID 142791627
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl benzoate
CID 2345
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-tert-butyl-5-methyl-1H-imidazole-4-carboxylate
CID 142503574

Frequently Asked Questions

What is the IUPAC name of benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate (CID 139483469) is benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate is CC(C)(C)c1nnc(C(=O)OCc2ccccc2)o1.
What is the InChIKey of benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is DHNREVOOJTZBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)13-16-15-11(19-13)12(17)18-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3.
What are the key properties of benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate?
benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-tert-butyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 139483469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).