ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate

C8H10Cl3NO4 — CID 2313183

IUPACethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
SMILESCCOC(=O)[C@H](NC(C)=O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO4/c1-3-16-7(15)5(12-4(2)13)6(14)8(9,10)11/h5H,3H2,1-2H3,(H,12,13)/t5-/m1/s1
InChIKeySXFIAPZTWWQEQA-RXMQYKEDSA-N
MW290.53 g/mol
LogP0.99
Rot. Bonds4

About ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate

ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate (PubChem CID 2313183) has the molecular formula C8H10Cl3NO4 and a molecular weight of 290.53 g/mol. Its IUPAC name is ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
PubChem CID2313183
Molecular FormulaC8H10Cl3NO4
Molecular Weight290.53 g/mol
Exact Mass288.97
IUPAC Nameethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
SMILESCCOC(=O)[C@H](NC(C)=O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl3NO4/c1-3-16-7(15)5(12-4(2)13)6(14)8(9,10)11/h5H,3H2,1-2H3,(H,12,13)/t5-/m1/s1
InChIKeySXFIAPZTWWQEQA-RXMQYKEDSA-N
XLogP0.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.53
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
ethyl 2-acetamido-4-bromo-3-oxobutanoate
CID 15137540
ethyl 2-acetamido-2-chloroacetate
CID 44557246
ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate
CID 22175064
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl 2-(hydroxyamino)-3-oxobutanoate
CID 57252315
ethyl 2-acetamido-2-(methylamino)acetate
CID 14860687
ethyl 2-acetamido-3-hydroxypropanoate
CID 14420231
ethyl (2R)-2-(ethoxycarbonylamino)-3-oxobutanoate
CID 11096045
diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
ethyl (2R)-2-acetamido-2-(dimethylamino)acetate
CID 92980719
4,4,4-trichloro-3-ethoxycarbonylbutanoic acid
CID 174430485

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate (CID 2313183) is ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate is CCOC(=O)[C@H](NC(C)=O)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate?
The InChIKey is SXFIAPZTWWQEQA-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H10Cl3NO4/c1-3-16-7(15)5(12-4(2)13)6(14)8(9,10)11/h5H,3H2,1-2H3,(H,12,13)/t5-/m1/s1.
What are the key properties of ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate?
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate has a molecular weight of 290.53 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate is sourced from PubChem (CID 2313183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).