2,2,2-trichloroethyl (2S)-2-aminopropanoate

C5H8Cl3NO2 — CID 10900160

IUPAC2,2,2-trichloroethyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3NO2/c1-3(9)4(10)11-2-5(6,7)8/h3H,2,9H2,1H3/t3-/m0/s1
InChIKeyYLKSBHMCFDBNAF-VKHMYHEASA-N
MW220.48 g/mol
LogP1.25
Rot. Bonds2

About 2,2,2-trichloroethyl (2S)-2-aminopropanoate

2,2,2-trichloroethyl (2S)-2-aminopropanoate (PubChem CID 10900160) has the molecular formula C5H8Cl3NO2 and a molecular weight of 220.48 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (2S)-2-aminopropanoate
PubChem CID10900160
Molecular FormulaC5H8Cl3NO2
Molecular Weight220.48 g/mol
Exact Mass218.96
IUPAC Name2,2,2-trichloroethyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C5H8Cl3NO2/c1-3(9)4(10)11-2-5(6,7)8/h3H,2,9H2,1H3/t3-/m0/s1
InChIKeyYLKSBHMCFDBNAF-VKHMYHEASA-N
XLogP1.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.48
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (2S)-2-aminopropanoate?
The IUPAC name of 2,2,2-trichloroethyl (2S)-2-aminopropanoate (CID 10900160) is 2,2,2-trichloroethyl (2S)-2-aminopropanoate.
What is the SMILES notation for 2,2,2-trichloroethyl (2S)-2-aminopropanoate?
The canonical SMILES for 2,2,2-trichloroethyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl (2S)-2-aminopropanoate?
The InChIKey is YLKSBHMCFDBNAF-VKHMYHEASA-N. The full InChI is InChI=1S/C5H8Cl3NO2/c1-3(9)4(10)11-2-5(6,7)8/h3H,2,9H2,1H3/t3-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (2S)-2-aminopropanoate?
2,2,2-trichloroethyl (2S)-2-aminopropanoate has a molecular weight of 220.48 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (2S)-2-aminopropanoate is sourced from PubChem (CID 10900160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).