methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate

C9H15F3N2O3 — CID 113226999

IUPACmethyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
SMILESCOC(=O)CN(C(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C9H15F3N2O3/c1-6(2)14(4-7(15)17-3)8(16)13-5-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,16)
InChIKeyLPIQTKWPLMKNAP-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.14
Rot. Bonds4

About methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate

methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate (PubChem CID 113226999) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
PubChem CID113226999
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Namemethyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate
SMILESCOC(=O)CN(C(=O)NCC(F)(F)F)C(C)C
InChIInChI=1S/C9H15F3N2O3/c1-6(2)14(4-7(15)17-3)8(16)13-5-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,16)
InChIKeyLPIQTKWPLMKNAP-UHFFFAOYSA-N
XLogP1.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-acetamido-3,3,3-trifluoro-2-(isopropylamino)propionate
CID 539075
ethyl 3,3,3-trifluoro-N-(methylcarbamoyl)alaninate
CID 3359082
Methyl 2-(3-isopropylureido)acetate
CID 43409327
Ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
Methyl 2-[carbamoyl(2,2,2-trifluoroethyl)amino]acetate
CID 146530860
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-propan-2-ylazanium
CID 1884768
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 1884769
[(2R)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-propan-2-ylazanium
CID 1884770
ethyl (2S)-2-acetamido-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 1884771
ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
CID 40557702
ethyl (2R)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
CID 40557744
Methyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]propanoate;2,2,2-trifluoroacetic acid
CID 44613837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate?
The IUPAC name of methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate (CID 113226999) is methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate.
What is the SMILES notation for methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate?
The canonical SMILES for methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate is COC(=O)CN(C(=O)NCC(F)(F)F)C(C)C.
What is the InChIKey of methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate?
The InChIKey is LPIQTKWPLMKNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-6(2)14(4-7(15)17-3)8(16)13-5-9(10,11)12/h6H,4-5H2,1-3H3,(H,13,16).
What are the key properties of methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate?
methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate has a molecular weight of 256.22 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[propan-2-yl(2,2,2-trifluoroethylcarbamoyl)amino]acetate is sourced from PubChem (CID 113226999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).