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

C8H12N2O3 — CID 132534767

IUPACtert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OC(C)(C)C)o1
InChIInChI=1S/C8H12N2O3/c1-5-9-10-6(12-5)7(11)13-8(2,3)4/h1-4H3
InChIKeyFSPHBDGTVSOOFY-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.33
Rot. Bonds1

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

tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 132534767) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID132534767
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nametert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate
SMILESCc1nnc(C(=O)OC(C)(C)C)o1
InChIInChI=1S/C8H12N2O3/c1-5-9-10-6(12-5)7(11)13-8(2,3)4/h1-4H3
InChIKeyFSPHBDGTVSOOFY-UHFFFAOYSA-N
XLogP1.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-benzyl-1,3,4-oxadiazole-2-carboxylate
CID 142791627
2,2-dimethyl-1-[4-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110395984
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
tert-butyl N-methyl-N-[4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexyl]carbamate
CID 166985995
tert-butyl N-[2-hydroxy-2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 123235066
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
N-(3-methoxypropyl)-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 110392790
ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
CID 90779442
methyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)cyclohexane-1-carboxylate
CID 58509447
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
tert-butyl 3-methyl-2H-azirine-2-carboxylate
CID 86223118
tert-butyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90188820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate (CID 132534767) is tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate is Cc1nnc(C(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is FSPHBDGTVSOOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5-9-10-6(12-5)7(11)13-8(2,3)4/h1-4H3.
What are the key properties of tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate?
tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 132534767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).