methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate

C6H8Cl3NO3 — CID 134918343

IUPACmethyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)/t3-/m0/s1
InChIKeyDIQNYIALNGCVQA-VKHMYHEASA-N
MW248.49 g/mol
LogP1.03
Rot. Bonds2

About methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate

methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate (PubChem CID 134918343) has the molecular formula C6H8Cl3NO3 and a molecular weight of 248.49 g/mol. Its IUPAC name is methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate
PubChem CID134918343
Molecular FormulaC6H8Cl3NO3
Molecular Weight248.49 g/mol
Exact Mass246.96
IUPAC Namemethyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H8Cl3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)/t3-/m0/s1
InChIKeyDIQNYIALNGCVQA-VKHMYHEASA-N
XLogP1.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.49
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 287006
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CID 6951030
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CID 2387220
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CID 520278
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CID 6951031
CID 6951031
CID 3338030
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CID 13059636
CID 13059636
CID 36691031
CID 36691031
CID 24696243
CID 24696243
CID 14260836
CID 14260836
CID 53685100
CID 53685100
CID 13178877
CID 13178877

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate (CID 134918343) is methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate?
The InChIKey is DIQNYIALNGCVQA-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8Cl3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)/t3-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate?
methyl (2S)-2-[(2,2,2-trichloroacetyl)amino]propanoate has a molecular weight of 248.49 g/mol, XLogP of 1.03, 2 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-trichloroacetyl)amino]propanoate is sourced from PubChem (CID 134918343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).