ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate

C12H20N4O4 — CID 66947845

IUPACethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CNC(=O)C(N)C(C)(C)C)o1
InChIInChI=1S/C12H20N4O4/c1-5-19-11(18)10-16-15-7(20-10)6-14-9(17)8(13)12(2,3)4/h8H,5-6,13H2,1-4H3,(H,14,17)
InChIKeyRDZHMRYQCKHOKB-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.24
Rot. Bonds5

About ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 66947845) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID66947845
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Nameethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(CNC(=O)C(N)C(C)(C)C)o1
InChIInChI=1S/C12H20N4O4/c1-5-19-11(18)10-16-15-7(20-10)6-14-9(17)8(13)12(2,3)4/h8H,5-6,13H2,1-4H3,(H,14,17)
InChIKeyRDZHMRYQCKHOKB-UHFFFAOYSA-N
XLogP0.24
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate (CID 66947845) is ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(CNC(=O)C(N)C(C)(C)C)o1.
What is the InChIKey of ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is RDZHMRYQCKHOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-5-19-11(18)10-16-15-7(20-10)6-14-9(17)8(13)12(2,3)4/h8H,5-6,13H2,1-4H3,(H,14,17).
What are the key properties of ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 284.32 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 66947845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).