[2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate

C33H61N3O7 — CID 131974115

About [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate

[2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate (PubChem CID 131974115) has the molecular formula C33H61N3O7 and a molecular weight of 611.87 g/mol. Its IUPAC name is [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate.

Molecular Properties

• Compound Name: [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate
• PubChem CID: 131974115
• Molecular Formula: C33H61N3O7
• Molecular Weight: 611.87 g/mol
• Exact Mass: 611.45
• IUPAC Name: [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate
• SMILES: C=CC(=O)OCC(C)(COC(=O)CCN(C)CCCC)NC(=O)OC1CC(C)(C)N(OCCCCCCCC)C(C)(C)C1
• InChI: InChI=1S/C33H61N3O7/c1-10-13-15-16-17-18-22-42-36-31(4,5)23-27(24-32(36,6)7)43-30(39)34-33(8,25-40-28(37)12-3)26-41-29(38)19-21-35(9)20-14-11-2/h12,27H,3,10-11,13-26H2,1-2,4-9H3,(H,34,39)
• InChIKey: ZBWVBCDQSWLQHJ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.87
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate?

The IUPAC name of [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate (CID 131974115) is [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate.

What is the SMILES notation for [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate?

The canonical SMILES for [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate is C=CC(=O)OCC(C)(COC(=O)CCN(C)CCCC)NC(=O)OC1CC(C)(C)N(OCCCCCCCC)C(C)(C)C1.

What is the InChIKey of [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate?

The InChIKey is ZBWVBCDQSWLQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61N3O7/c1-10-13-15-16-17-18-22-42-36-31(4,5)23-27(24-32(36,6)7)43-30(39)34-33(8,25-40-28(37)12-3)26-41-29(38)19-21-35(9)20-14-11-2/h12,27H,3,10-11,13-26H2,1-2,4-9H3,(H,34,39).

What are the key properties of [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate?

[2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate has a molecular weight of 611.87 g/mol, XLogP of 6.18, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-3-prop-2-enoyloxy-2-[(2,2,6,6-tetramethyl-1-octoxypiperidin-4-yl)oxycarbonylamino]propyl] 3-[butyl(methyl)amino]propanoate is sourced from PubChem (CID 131974115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).