ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate

C13H23F3NO5PS — CID 88775602

IUPACethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCOP(=S)(CN(CC(=O)OCC)C(=O)C(F)(F)F)OCCC
InChIInChI=1S/C13H23F3NO5PS/c1-4-7-21-23(24,22-8-5-2)10-17(9-11(18)20-6-3)12(19)13(14,15)16/h4-10H2,1-3H3
InChIKeySTUIHSAOLQXJSE-UHFFFAOYSA-N
MW393.36 g/mol
LogP3.06
Rot. Bonds11

About ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate

ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 88775602) has the molecular formula C13H23F3NO5PS and a molecular weight of 393.36 g/mol. Its IUPAC name is ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID88775602
Molecular FormulaC13H23F3NO5PS
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Nameethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESCCCOP(=S)(CN(CC(=O)OCC)C(=O)C(F)(F)F)OCCC
InChIInChI=1S/C13H23F3NO5PS/c1-4-7-21-23(24,22-8-5-2)10-17(9-11(18)20-6-3)12(19)13(14,15)16/h4-10H2,1-3H3
InChIKeySTUIHSAOLQXJSE-UHFFFAOYSA-N
XLogP3.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-methylsulfonylethyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 22609755
[[2-(2-ethoxyethoxy)-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl-hydroxy-oxophosphanium
CID 57139101
ethyl 2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetate
CID 116617418
ethyl 2-(dimethylamino)acetate;hydrochloride
CID 86629091
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
ethyl 2-[(2-bromo-2-methylpropanoyl)-(2-methoxyethyl)amino]acetate
CID 114328195
ethyl 2-[(3-amino-2,2-dimethylpropanoyl)-(2-methylpropyl)amino]acetate
CID 115426417
ethyl 2-[4,4-dimethylpentanoyl(2,2,2-trifluoroethyl)amino]acetate
CID 157099819
ethyl 2-[carbonochloridoyl(ethyl)amino]acetate
CID 168874340
ethyl 2-[(2-tert-butylsulfanylacetyl)-ethylamino]acetate
CID 54901432
ethyl 2-[(2-amino-2-methylbutanoyl)-(2-methoxyethyl)amino]acetate
CID 79804892
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]-(2-methylpropyl)amino]acetate
CID 79013313

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 88775602) is ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate is CCCOP(=S)(CN(CC(=O)OCC)C(=O)C(F)(F)F)OCCC.
What is the InChIKey of ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is STUIHSAOLQXJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3NO5PS/c1-4-7-21-23(24,22-8-5-2)10-17(9-11(18)20-6-3)12(19)13(14,15)16/h4-10H2,1-3H3.
What are the key properties of ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate?
ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 393.36 g/mol, XLogP of 3.06, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[dipropoxyphosphinothioylmethyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 88775602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).