diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate

C13H23F2O8P — CID 10667227

IUPACdiethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C13H23F2O8P/c1-5-20-11(17)9(12(18)21-6-2)10(16)13(14,15)24(19,22-7-3)23-8-4/h9-10,16H,5-8H2,1-4H3
InChIKeyUAHFNNHDNYDEFG-UHFFFAOYSA-N
MW376.29 g/mol
LogP1.95
Rot. Bonds11

About diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate

diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate (PubChem CID 10667227) has the molecular formula C13H23F2O8P and a molecular weight of 376.29 g/mol. Its IUPAC name is diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
PubChem CID10667227
Molecular FormulaC13H23F2O8P
Molecular Weight376.29 g/mol
Exact Mass376.11
IUPAC Namediethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(O)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C13H23F2O8P/c1-5-20-11(17)9(12(18)21-6-2)10(16)13(14,15)24(19,22-7-3)23-8-4/h9-10,16H,5-8H2,1-4H3
InChIKeyUAHFNNHDNYDEFG-UHFFFAOYSA-N
XLogP1.95
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
1-diethoxyphosphoryl-1,1-difluoro-2-methylundecane
CID 15272233
diethyl 2-(2-ethyl-1-hydroxybutyl)propanedioate
CID 55071264
1-(4-bromophenyl)-2-diethoxyphosphoryl-2,2-difluoroethanol
CID 163325177
(4R)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510059
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 101023867
(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510058
ethyl 4-chloro-2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 11209783
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340
ethyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxybutanoate
CID 118989031
ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864422
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxooctanoate
CID 11024268

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate?
The IUPAC name of diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate (CID 10667227) is diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(O)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate?
The InChIKey is UAHFNNHDNYDEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2O8P/c1-5-20-11(17)9(12(18)21-6-2)10(16)13(14,15)24(19,22-7-3)23-8-4/h9-10,16H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate?
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate has a molecular weight of 376.29 g/mol, XLogP of 1.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate is sourced from PubChem (CID 10667227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).