methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate

C9H16F3NO2 — CID 90433862

IUPACmethyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCOC(=O)[C@@H](NCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H16F3NO2/c1-8(2,3)6(7(14)15-4)13-5-9(10,11)12/h6,13H,5H2,1-4H3/t6-/m1/s1
InChIKeyPGGGTCJQFKHSFG-ZCFIWIBFSA-N
MW227.23 g/mol
LogP1.73
Rot. Bonds3

About methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate

methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 90433862) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
PubChem CID90433862
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namemethyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate
SMILESCOC(=O)[C@@H](NCC(F)(F)F)C(C)(C)C
InChIInChI=1S/C9H16F3NO2/c1-8(2,3)6(7(14)15-4)13-5-9(10,11)12/h6,13H,5H2,1-4H3/t6-/m1/s1
InChIKeyPGGGTCJQFKHSFG-ZCFIWIBFSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate (CID 90433862) is methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate is COC(=O)[C@@H](NCC(F)(F)F)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is PGGGTCJQFKHSFG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-8(2,3)6(7(14)15-4)13-5-9(10,11)12/h6,13H,5H2,1-4H3/t6-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate?
methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 227.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 90433862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).