[(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate

C27H41NO6 — CID 175543117

About [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate

[(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate (PubChem CID 175543117) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate
• PubChem CID: 175543117
• Molecular Formula: C27H41NO6
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.29
• IUPAC Name: [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)ON(C(=O)OC(C)CC(C)(C)OOC(C)(C)C)C(C)(C)c1cccc(C(=C)C)c1
• InChI: InChI=1S/C27H41NO6/c1-18(2)21-14-13-15-22(16-21)27(11,12)28(32-23(29)19(3)4)24(30)31-20(5)17-26(9,10)34-33-25(6,7)8/h13-16,20H,1,3,17H2,2,4-12H3
• InChIKey: VDLKKLAGYYSGMY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate?

The IUPAC name of [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate (CID 175543117) is [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate.

What is the SMILES notation for [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate?

The canonical SMILES for [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate is C=C(C)C(=O)ON(C(=O)OC(C)CC(C)(C)OOC(C)(C)C)C(C)(C)c1cccc(C(=C)C)c1.

What is the InChIKey of [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate?

The InChIKey is VDLKKLAGYYSGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO6/c1-18(2)21-14-13-15-22(16-21)27(11,12)28(32-23(29)19(3)4)24(30)31-20(5)17-26(9,10)34-33-25(6,7)8/h13-16,20H,1,3,17H2,2,4-12H3.

What are the key properties of [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate?

[(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate has a molecular weight of 475.63 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-tert-butylperoxy-4-methylpentan-2-yl)oxycarbonyl-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]amino] 2-methylprop-2-enoate is sourced from PubChem (CID 175543117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).