ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate

C9H15F3N2O4 — CID 60970480

IUPACethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-2-18-7(15)5-14-8(16)13-3-4-17-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,16)
InChIKeyPDMXBNCZMZGWJA-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.43
Rot. Bonds7

About ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate

ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate (PubChem CID 60970480) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate
PubChem CID60970480
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Nameethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-2-18-7(15)5-14-8(16)13-3-4-17-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,16)
InChIKeyPDMXBNCZMZGWJA-UHFFFAOYSA-N
XLogP0.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Acetylamino-3,3,3-trifluoro-2-(2-methoxy-ethylamino)-propionic acid ethyl ester
CID 3816115
Ethyl 2-{[(2-ethoxy-2-oxoethyl)carbamoyl]amino}acetate
CID 251730
ethyl 3,3,3-trifluoro-N-(methylcarbamoyl)alaninate
CID 3359082
Carbonyl-bis-glycin-athylester
CID 61205093
Ethyl 2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetate
CID 23278170
Ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
Ethyl 2-[formyl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
CID 87940906
(2-Methoxyethylcarbamoylamino) 2,2,2-trifluoroacetate
CID 140200269
2-Oxo-2-[1-[[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]amino]ethylamino]acetic acid
CID 141299462
Acetic acid, (3-methylureido)-, ethyl ester
CID 251728
2-(2-Oxoethylcarbamoylamino)ethyl 2-aminoacetate
CID 139211428
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-(2-methoxyethyl)azanium
CID 7372638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate?
The IUPAC name of ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate (CID 60970480) is ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate?
The canonical SMILES for ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate is CCOC(=O)CNC(=O)NCCOCC(F)(F)F.
What is the InChIKey of ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate?
The InChIKey is PDMXBNCZMZGWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-2-18-7(15)5-14-8(16)13-3-4-17-6-9(10,11)12/h2-6H2,1H3,(H2,13,14,16).
What are the key properties of ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate?
ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate has a molecular weight of 272.22 g/mol, XLogP of 0.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]acetate is sourced from PubChem (CID 60970480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).