4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine

C21H43N2O4P — CID 71202785

IUPAC4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine
SMILESCC1CN(C(C)(C)C)CC(COP(C)(=O)N2CC(C)OC(CC(C)(C)C)C2)O1
InChIInChI=1S/C21H43N2O4P/c1-16-11-22(21(6,7)8)13-19(27-16)15-25-28(9,24)23-12-17(2)26-18(14-23)10-20(3,4)5/h16-19H,10-15H2,1-9H3
InChIKeyWRQNDOKHSNELSU-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.24
Rot. Bonds5

About 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine

4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine (PubChem CID 71202785) has the molecular formula C21H43N2O4P and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine.

Molecular Properties

Compound Name4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine
PubChem CID71202785
Molecular FormulaC21H43N2O4P
Molecular Weight418.56 g/mol
Exact Mass418.30
IUPAC Name4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine
SMILESCC1CN(C(C)(C)C)CC(COP(C)(=O)N2CC(C)OC(CC(C)(C)C)C2)O1
InChIInChI=1S/C21H43N2O4P/c1-16-11-22(21(6,7)8)13-19(27-16)15-25-28(9,24)23-12-17(2)26-18(14-23)10-20(3,4)5/h16-19H,10-15H2,1-9H3
InChIKeyWRQNDOKHSNELSU-UHFFFAOYSA-N
XLogP4.24
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine?
The IUPAC name of 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine (CID 71202785) is 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine.
What is the SMILES notation for 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine?
The canonical SMILES for 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine is CC1CN(C(C)(C)C)CC(COP(C)(=O)N2CC(C)OC(CC(C)(C)C)C2)O1.
What is the InChIKey of 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine?
The InChIKey is WRQNDOKHSNELSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N2O4P/c1-16-11-22(21(6,7)8)13-19(27-16)15-25-28(9,24)23-12-17(2)26-18(14-23)10-20(3,4)5/h16-19H,10-15H2,1-9H3.
What are the key properties of 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine?
4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine has a molecular weight of 418.56 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[[2-(2,2-dimethylpropyl)-6-methylmorpholin-4-yl]-methylphosphoryl]oxymethyl]-6-methylmorpholine is sourced from PubChem (CID 71202785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).