3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate

C₁₉H₃₃NO₉ — CID 158119709

About 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate

3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate (PubChem CID 158119709) has the molecular formula C₁₉H₃₃NO₉ and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate.

Molecular Properties

• Compound Name: 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
• PubChem CID: 158119709
• Molecular Formula: C₁₉H₃₃NO₉
• Molecular Weight: 419.47 g/mol
• Exact Mass: 419.22
• IUPAC Name: 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
• SMILES: COCCCOC(=O)N(CC(C)C12OCC(C)(CO1)CO2)C(=O)OCCCOC
• InChI: InChI=1S/C19H33NO9/c1-15(19-27-12-18(2,13-28-19)14-29-19)11-20(16(21)25-9-5-7-23-3)17(22)26-10-6-8-24-4/h15H,5-14H2,1-4H3
• InChIKey: OZCYWRPWMUCKRN-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 101.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.47
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?

The IUPAC name of 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate (CID 158119709) is 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate.

What is the SMILES notation for 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?

The canonical SMILES for 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate is COCCCOC(=O)N(CC(C)C12OCC(C)(CO1)CO2)C(=O)OCCCOC.

What is the InChIKey of 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?

The InChIKey is OZCYWRPWMUCKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO9/c1-15(19-27-12-18(2,13-28-19)14-29-19)11-20(16(21)25-9-5-7-23-3)17(22)26-10-6-8-24-4/h15H,5-14H2,1-4H3.

What are the key properties of 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate?

3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate has a molecular weight of 419.47 g/mol, XLogP of 2.01, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate is sourced from PubChem (CID 158119709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158119709 — identifiers, structure, computed properties (public domain)

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