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

C23H34N2O8 — CID 167424779

IUPACbis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate
SMILESCOCC1(COC(=O)CC(=O)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C23H34N2O8/c1-30-12-22(20(28)16-3-7-24(22)8-4-16)14-32-18(26)11-19(27)33-15-23(13-31-2)21(29)17-5-9-25(23)10-6-17/h16-17H,3-15H2,1-2H3
InChIKeyDTFSPFIJXUZQPE-UHFFFAOYSA-N
MW466.53 g/mol
LogP-0.18
Rot. Bonds10

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

bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate (PubChem CID 167424779) has the molecular formula C23H34N2O8 and a molecular weight of 466.53 g/mol. Its IUPAC name is bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate.

Molecular Properties

Compound Namebis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate
PubChem CID167424779
Molecular FormulaC23H34N2O8
Molecular Weight466.53 g/mol
Exact Mass466.23
IUPAC Namebis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate
SMILESCOCC1(COC(=O)CC(=O)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C23H34N2O8/c1-30-12-22(20(28)16-3-7-24(22)8-4-16)14-32-18(26)11-19(27)33-15-23(13-31-2)21(29)17-5-9-25(23)10-6-17/h16-17H,3-15H2,1-2H3
InChIKeyDTFSPFIJXUZQPE-UHFFFAOYSA-N
XLogP-0.18
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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] propanedioate?
The IUPAC name of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate (CID 167424779) is bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate.
What is the SMILES notation for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate?
The canonical SMILES for bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate is COCC1(COC(=O)CC(=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] propanedioate?
The InChIKey is DTFSPFIJXUZQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O8/c1-30-12-22(20(28)16-3-7-24(22)8-4-16)14-32-18(26)11-19(27)33-15-23(13-31-2)21(29)17-5-9-25(23)10-6-17/h16-17H,3-15H2,1-2H3.
What are the key properties of bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate?
bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] propanedioate has a molecular weight of 466.53 g/mol, XLogP of -0.18, 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] propanedioate is sourced from PubChem (CID 167424779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).