Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate

C₁₃H₂₂N₂O₃ — CID 155820721

About Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate

Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate (PubChem CID 155820721) has the molecular formula C₁₃H₂₂N₂O₃ and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate
• PubChem CID: 155820721
• Molecular Formula: C₁₃H₂₂N₂O₃
• Molecular Weight: 254.33 g/mol
• Exact Mass: 254.16
• IUPAC Name: tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate
• SMILES: C=CCN1CCN(C(=O)OC(C)(C)C)C(C)C1=O
• InChI: InChI=1S/C13H22N2O3/c1-6-7-14-8-9-15(10(2)11(14)16)12(17)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3
• InChIKey: VNCMNXVQGLTSIM-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	254.33
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate?

The IUPAC name of Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate (CID 155820721) is tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate is C=CCN1CCN(C(=O)OC(C)(C)C)C(C)C1=O.

What is the InChIKey of Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate?

The InChIKey is VNCMNXVQGLTSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-6-7-14-8-9-15(10(2)11(14)16)12(17)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3.

What are the key properties of Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate?

Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 2-methyl-3-oxo-4-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 155820721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155820721 — identifiers, structure, computed properties (public domain)

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