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

C19H33NO9 — CID 158119709

IUPAC3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
SMILESCOCCCOC(=O)N(CC(C)C12OCC(C)(CO1)CO2)C(=O)OCCCOC
InChIInChI=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
InChIKeyOZCYWRPWMUCKRN-UHFFFAOYSA-N
MW419.47 g/mol
LogP2.01
Rot. Bonds11

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 Name3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
PubChem CID158119709
Molecular FormulaC19H33NO9
Molecular Weight419.47 g/mol
Exact Mass419.22
IUPAC Name3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
SMILESCOCCCOC(=O)N(CC(C)C12OCC(C)(CO1)CO2)C(=O)OCCCOC
InChIInChI=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
InChIKeyOZCYWRPWMUCKRN-UHFFFAOYSA-N
XLogP2.01
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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).