methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C8H12F3NO3 — CID 14949282

IUPACmethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H12F3NO3/c1-3-4-5(6(13)15-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyPBAYXVHLLFCUCJ-YFKPBYRVSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds4

About methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 14949282) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID14949282
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namemethyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCCC[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H12F3NO3/c1-3-4-5(6(13)15-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyPBAYXVHLLFCUCJ-YFKPBYRVSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate 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 methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 14949282) is methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CCC[C@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is PBAYXVHLLFCUCJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-4-5(6(13)15-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 14949282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).