methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

C12H21F3N2O3 — CID 78923682

IUPACmethyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CNC(C)(C)C
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)16-7-9(18)17(8-12(13,14)15)6-5-10(19)20-4/h16H,5-8H2,1-4H3
InChIKeyWXNUXJDFNIKTQC-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.33
Rot. Bonds6

About methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 78923682) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID78923682
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CNC(C)(C)C
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)16-7-9(18)17(8-12(13,14)15)6-5-10(19)20-4/h16H,5-8H2,1-4H3
InChIKeyWXNUXJDFNIKTQC-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate (CID 78923682) is methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)CNC(C)(C)C.
What is the InChIKey of methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is WXNUXJDFNIKTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-11(2,3)16-7-9(18)17(8-12(13,14)15)6-5-10(19)20-4/h16H,5-8H2,1-4H3.
What are the key properties of methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 298.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(tert-butylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 78923682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).