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

C27H39N2O8P — CID 167424785

IUPACbenzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate
SMILESCOCC1(COP(=O)(OCc2ccccc2)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C27H39N2O8P/c1-33-17-26(24(30)22-8-12-28(26)13-9-22)19-36-38(32,35-16-21-6-4-3-5-7-21)37-20-27(18-34-2)25(31)23-10-14-29(27)15-11-23/h3-7,22-23H,8-20H2,1-2H3
InChIKeyMNOUMNUUGQXRDI-UHFFFAOYSA-N
MW550.59 g/mol
LogP2.70
Rot. Bonds13

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

benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate (PubChem CID 167424785) has the molecular formula C27H39N2O8P and a molecular weight of 550.59 g/mol. Its IUPAC name is benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate.

Molecular Properties

Compound Namebenzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate
PubChem CID167424785
Molecular FormulaC27H39N2O8P
Molecular Weight550.59 g/mol
Exact Mass550.24
IUPAC Namebenzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate
SMILESCOCC1(COP(=O)(OCc2ccccc2)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2
InChIInChI=1S/C27H39N2O8P/c1-33-17-26(24(30)22-8-12-28(26)13-9-22)19-36-38(32,35-16-21-6-4-3-5-7-21)37-20-27(18-34-2)25(31)23-10-14-29(27)15-11-23/h3-7,22-23H,8-20H2,1-2H3
InChIKeyMNOUMNUUGQXRDI-UHFFFAOYSA-N
XLogP2.70
TPSA103.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate?
The IUPAC name of benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate (CID 167424785) is benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate.
What is the SMILES notation for benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate?
The canonical SMILES for benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate is COCC1(COP(=O)(OCc2ccccc2)OCC2(COC)C(=O)C3CCN2CC3)C(=O)C2CCN1CC2.
What is the InChIKey of benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate?
The InChIKey is MNOUMNUUGQXRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N2O8P/c1-33-17-26(24(30)22-8-12-28(26)13-9-22)19-36-38(32,35-16-21-6-4-3-5-7-21)37-20-27(18-34-2)25(31)23-10-14-29(27)15-11-23/h3-7,22-23H,8-20H2,1-2H3.
What are the key properties of benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate?
benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate has a molecular weight of 550.59 g/mol, XLogP of 2.70, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl bis[[2-(methoxymethyl)-3-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] phosphate is sourced from PubChem (CID 167424785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).