methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate

C8H13F3NO6P — CID 91747600

IUPACmethyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)CN(CP(=O)(OC)OC)C(=O)C(F)(F)F
InChIInChI=1S/C8H13F3NO6P/c1-16-6(13)4-12(7(14)8(9,10)11)5-19(15,17-2)18-3/h4-5H2,1-3H3
InChIKeyBAJYZOFSPRLFMG-UHFFFAOYSA-N
MW307.16 g/mol
LogP0.99
Rot. Bonds6

About methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate

methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 91747600) has the molecular formula C8H13F3NO6P and a molecular weight of 307.16 g/mol. Its IUPAC name is methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID91747600
Molecular FormulaC8H13F3NO6P
Molecular Weight307.16 g/mol
Exact Mass307.04
IUPAC Namemethyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCOC(=O)CN(CP(=O)(OC)OC)C(=O)C(F)(F)F
InChIInChI=1S/C8H13F3NO6P/c1-16-6(13)4-12(7(14)8(9,10)11)5-19(15,17-2)18-3/h4-5H2,1-3H3
InChIKeyBAJYZOFSPRLFMG-UHFFFAOYSA-N
XLogP0.99
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 91747600) is methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate is COC(=O)CN(CP(=O)(OC)OC)C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is BAJYZOFSPRLFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3NO6P/c1-16-6(13)4-12(7(14)8(9,10)11)5-19(15,17-2)18-3/h4-5H2,1-3H3.
What are the key properties of methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate?
methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 307.16 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[dimethoxyphosphorylmethyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 91747600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).