Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate

C₁₇H₂₃N₃O₄ — CID 169115760

About Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate

Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate (PubChem CID 169115760) has the molecular formula C₁₇H₂₃N₃O₄ and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
• PubChem CID: 169115760
• Molecular Formula: C₁₇H₂₃N₃O₄
• Molecular Weight: 333.39 g/mol
• Exact Mass: 333.17
• IUPAC Name: tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C(N)=O)C(c2ccccc2)C1
• InChI: InChI=1S/C17H23N3O4/c1-17(2,3)24-16(23)19-9-10-20(15(22)14(18)21)13(11-19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21)
• InChIKey: SERVDABKSGQKJT-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.39
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate (CID 169115760) is tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(N)=O)C(c2ccccc2)C1.

What is the InChIKey of Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate?

The InChIKey is SERVDABKSGQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)24-16(23)19-9-10-20(15(22)14(18)21)13(11-19)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,18,21).

What are the key properties of Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate?

Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 169115760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169115760 — identifiers, structure, computed properties (public domain)

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