ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate

C9H18F3N2O4P — CID 87871891

IUPACethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(CCN)OC(F)(F)CF
InChIInChI=1S/C9H18F3N2O4P/c1-3-17-8(15)7(2)14-19(16,5-4-13)18-9(11,12)6-10/h7H,3-6,13H2,1-2H3,(H,14,16)
InChIKeyMWNULENVSHGFBS-UHFFFAOYSA-N
MW306.22 g/mol
LogP1.26
Rot. Bonds9

About ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate

ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate (PubChem CID 87871891) has the molecular formula C9H18F3N2O4P and a molecular weight of 306.22 g/mol. Its IUPAC name is ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate
PubChem CID87871891
Molecular FormulaC9H18F3N2O4P
Molecular Weight306.22 g/mol
Exact Mass306.10
IUPAC Nameethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)C(C)NP(=O)(CCN)OC(F)(F)CF
InChIInChI=1S/C9H18F3N2O4P/c1-3-17-8(15)7(2)14-19(16,5-4-13)18-9(11,12)6-10/h7H,3-6,13H2,1-2H3,(H,14,16)
InChIKeyMWNULENVSHGFBS-UHFFFAOYSA-N
XLogP1.26
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
ethyl 2-[[2-aminoethyl-[(1-ethoxy-1-oxopropan-2-yl)-phenoxyamino]phosphoryl]amino]propanoate
CID 142774476
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327
ethyl 2-(4,4,4-trifluorobutylamino)propanoate
CID 79040997
ethyl (2S)-2-[[chloro(methoxymethyl)phosphoryl]amino]propanoate
CID 130324026
ethyl 2-(2,2,3,3-tetrafluoropropylamino)propanoate
CID 106291309
ethyl 2-(fluoroamino)propanoate
CID 89108988
ethyl 2-[[dimethyl(methylimino)-λ5-phosphanyl]amino]propanoate
CID 58445974
ethyl 2-[[(2,6-dimethylphenoxy)-ethylphosphoryl]amino]propanoate
CID 143041195
ethyl 2-[[dimethyl(methylimino)-λ5-phosphanyl]amino]propanoate;methane
CID 161235723
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]propanoate
CID 112691084
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate (CID 87871891) is ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate is CCOC(=O)C(C)NP(=O)(CCN)OC(F)(F)CF.
What is the InChIKey of ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate?
The InChIKey is MWNULENVSHGFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N2O4P/c1-3-17-8(15)7(2)14-19(16,5-4-13)18-9(11,12)6-10/h7H,3-6,13H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate?
ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate has a molecular weight of 306.22 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-aminoethyl(1,1,2-trifluoroethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 87871891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).