bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate

C24H36N2O8 — CID 167424778

IUPACbis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate
SMILESCOCC1(COC(=O)CCC(=O)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C24H36N2O8/c1-31-13-23(21(29)17-5-9-25(23)10-6-17)15-33-19(27)3-4-20(28)34-16-24(14-32-2)22(30)18-7-11-26(24)12-8-18/h17-18H,3-16H2,1-2H3
InChIKeyGSEWMKVKTXBISD-UHFFFAOYSA-N
MW480.56 g/mol
LogP0.21
Rot. Bonds11

About bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate

bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate (PubChem CID 167424778) has the molecular formula C24H36N2O8 and a molecular weight of 480.56 g/mol. Its IUPAC name is bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Namebis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate
PubChem CID167424778
Molecular FormulaC24H36N2O8
Molecular Weight480.56 g/mol
Exact Mass480.25
IUPAC Namebis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate
SMILESCOCC1(COC(=O)CCC(=O)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C24H36N2O8/c1-31-13-23(21(29)17-5-9-25(23)10-6-17)15-33-19(27)3-4-20(28)34-16-24(14-32-2)22(30)18-7-11-26(24)12-8-18/h17-18H,3-16H2,1-2H3
InChIKeyGSEWMKVKTXBISD-UHFFFAOYSA-N
XLogP0.21
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate?
The IUPAC name of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate (CID 167424778) is bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate.
What is the SMILES notation for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate?
The canonical SMILES for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate is COCC1(COC(=O)CCC(=O)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2.
What is the InChIKey of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate?
The InChIKey is GSEWMKVKTXBISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O8/c1-31-13-23(21(29)17-5-9-25(23)10-6-17)15-33-19(27)3-4-20(28)34-16-24(14-32-2)22(30)18-7-11-26(24)12-8-18/h17-18H,3-16H2,1-2H3.
What are the key properties of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate?
bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate has a molecular weight of 480.56 g/mol, XLogP of 0.21, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] butanedioate is sourced from PubChem (CID 167424778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).