ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C11H19F3NO6P — CID 101030133

IUPACethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCOC(=O)C(CP(=O)(OCC)OCC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3NO6P/c1-4-19-9(16)8(15-10(17)11(12,13)14)7-22(18,20-5-2)21-6-3/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeySQFQVFIJESUPSD-UHFFFAOYSA-N
MW349.24 g/mol
LogP1.86
Rot. Bonds9

About ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 101030133) has the molecular formula C11H19F3NO6P and a molecular weight of 349.24 g/mol. Its IUPAC name is ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID101030133
Molecular FormulaC11H19F3NO6P
Molecular Weight349.24 g/mol
Exact Mass349.09
IUPAC Nameethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCOC(=O)C(CP(=O)(OCC)OCC)NC(=O)C(F)(F)F
InChIInChI=1S/C11H19F3NO6P/c1-4-19-9(16)8(15-10(17)11(12,13)14)7-22(18,20-5-2)21-6-3/h8H,4-7H2,1-3H3,(H,15,17)
InChIKeySQFQVFIJESUPSD-UHFFFAOYSA-N
XLogP1.86
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 58448718
ethyl (2S)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 13313510
ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
2,2,2-trifluoro-N-[(1S)-2,2,2-trichloro-1-diethoxyphosphorylethyl]acetamide
CID 2325317
1-diethoxyphosphoryl-2-methylhexan-3-one
CID 102517831
ethyl (2R,3S)-4,4,4-trifluoro-2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 100980510
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 79006992
nonyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 91727809
3-phosphono-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 22404055
2-[(2,2,2-trifluoroacetyl)amino]pentyl dihydrogen phosphate
CID 123595554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 101030133) is ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCOC(=O)C(CP(=O)(OCC)OCC)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is SQFQVFIJESUPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3NO6P/c1-4-19-9(16)8(15-10(17)11(12,13)14)7-22(18,20-5-2)21-6-3/h8H,4-7H2,1-3H3,(H,15,17).
What are the key properties of ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 349.24 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-diethoxyphosphoryl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 101030133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).