tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate

C13H22F3NO3 — CID 80707265

IUPACtert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)CCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-8(2)10(11(19)20-12(3,4)5)17-9(18)6-7-13(14,15)16/h8,10H,6-7H2,1-5H3,(H,17,18)/t10-/m0/s1
InChIKeyGEYKNIYEGSGTOH-JTQLQIEISA-N
MW297.32 g/mol
LogP2.81
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate

tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate (PubChem CID 80707265) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate
PubChem CID80707265
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nametert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate
SMILESCC(C)[C@H](NC(=O)CCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-8(2)10(11(19)20-12(3,4)5)17-9(18)6-7-13(14,15)16/h8,10H,6-7H2,1-5H3,(H,17,18)/t10-/m0/s1
InChIKeyGEYKNIYEGSGTOH-JTQLQIEISA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate (CID 80707265) is tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate is CC(C)[C@H](NC(=O)CCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate?
The InChIKey is GEYKNIYEGSGTOH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-8(2)10(11(19)20-12(3,4)5)17-9(18)6-7-13(14,15)16/h8,10H,6-7H2,1-5H3,(H,17,18)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate has a molecular weight of 297.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(4,4,4-trifluorobutanoylamino)butanoate is sourced from PubChem (CID 80707265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).