ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate

C17H27N3O6 — CID 90779442

About ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 90779442) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
• PubChem CID: 90779442
• Molecular Formula: C17H27N3O6
• Molecular Weight: 369.42 g/mol
• Exact Mass: 369.19
• IUPAC Name: ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate
• SMILES: CCOC(=O)c1nnc(CNC(=O)C(C(=O)OC(C)(C)C)C(C)(C)C)o1
• InChI: InChI=1S/C17H27N3O6/c1-8-24-15(23)13-20-19-10(25-13)9-18-12(21)11(16(2,3)4)14(22)26-17(5,6)7/h11H,8-9H2,1-7H3,(H,18,21)
• InChIKey: ICPADJVMJOLAFH-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 120.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.42
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?

The IUPAC name of ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate (CID 90779442) is ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?

The canonical SMILES for ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(CNC(=O)C(C(=O)OC(C)(C)C)C(C)(C)C)o1.

What is the InChIKey of ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?

The InChIKey is ICPADJVMJOLAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-8-24-15(23)13-20-19-10(25-13)9-18-12(21)11(16(2,3)4)14(22)26-17(5,6)7/h11H,8-9H2,1-7H3,(H,18,21).

What are the key properties of ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate?

ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoyl]amino]methyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 90779442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).