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

C24H34N2O8 — CID 165145315

IUPACbis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate
SMILESCOCC1(COC(=O)/C=C/C(=O)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C24H34N2O8/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/h3-4,17-18H,5-16H2,1-2H3/b4-3+
InChIKeyOKNQUSUGRUXVMI-ONEGZZNKSA-N
MW478.54 g/mol
LogP-0.01
Rot. Bonds10

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

bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate (PubChem CID 165145315) has the molecular formula C24H34N2O8 and a molecular weight of 478.54 g/mol. Its IUPAC name is bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate
PubChem CID165145315
Molecular FormulaC24H34N2O8
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Namebis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate
SMILESCOCC1(COC(=O)/C=C/C(=O)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C24H34N2O8/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/h3-4,17-18H,5-16H2,1-2H3/b4-3+
InChIKeyOKNQUSUGRUXVMI-ONEGZZNKSA-N
XLogP-0.01
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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] (E)-but-2-enedioate?
The IUPAC name of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate (CID 165145315) is bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate is COCC1(COC(=O)/C=C/C(=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] (E)-but-2-enedioate?
The InChIKey is OKNQUSUGRUXVMI-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H34N2O8/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/h3-4,17-18H,5-16H2,1-2H3/b4-3+.
What are the key properties of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate?
bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] (E)-but-2-enedioate has a molecular weight of 478.54 g/mol, XLogP of -0.01, 10 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] (E)-but-2-enedioate is sourced from PubChem (CID 165145315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).