3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid

C7H10Cl3NO4 — CID 82325918

IUPAC3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO4/c8-7(9,10)6(15)11(3-4-12)2-1-5(13)14/h12H,1-4H2,(H,13,14)
InChIKeyLTUUORWMWKQACF-UHFFFAOYSA-N
MW278.52 g/mol
LogP0.65
Rot. Bonds5

About 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid

3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid (PubChem CID 82325918) has the molecular formula C7H10Cl3NO4 and a molecular weight of 278.52 g/mol. Its IUPAC name is 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid
PubChem CID82325918
Molecular FormulaC7H10Cl3NO4
Molecular Weight278.52 g/mol
Exact Mass276.97
IUPAC Name3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H10Cl3NO4/c8-7(9,10)6(15)11(3-4-12)2-1-5(13)14/h12H,1-4H2,(H,13,14)
InChIKeyLTUUORWMWKQACF-UHFFFAOYSA-N
XLogP0.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.52
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid
CID 82325919
3-[2,2-dimethylpropanoyl(3-hydroxypropyl)amino]propanoic acid
CID 82323720
3-[(2-chlorobenzoyl)-(2-hydroxyethyl)amino]propanoic acid
CID 82325307
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
3-[[butyl(2-hydroxyethyl)carbamoyl]-ethylamino]propanoic acid
CID 61447698
3-[carboxymethyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 82325823
2-(dimethylamino)ethanol;hexanedioic acid
CID 159637742
3-[2-hydroxyethyl-(4-methylbenzoyl)amino]propanoic acid
CID 82324694
sodium;3-[dodecanoyl(2-hydroxyethyl)amino]propanoic acid;hydride
CID 174049778
3-[3-(dimethylamino)propyl-(2,2-dimethylpropanoyl)amino]propanoic acid
CID 82323749
3-[2-hydroxyethyl-(2-methylbenzoyl)amino]propanoic acid
CID 82324584
3-[2-hydroxyethyl-(2-phenoxyacetyl)amino]propanoic acid
CID 82325255

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid?
The IUPAC name of 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid (CID 82325918) is 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid is O=C(O)CCN(CCO)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid?
The InChIKey is LTUUORWMWKQACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl3NO4/c8-7(9,10)6(15)11(3-4-12)2-1-5(13)14/h12H,1-4H2,(H,13,14).
What are the key properties of 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid?
3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid has a molecular weight of 278.52 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid is sourced from PubChem (CID 82325918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).