ethyl 2-acetamido-4-bromo-3-oxobutanoate

C8H12BrNO4 — CID 15137540

IUPACethyl 2-acetamido-4-bromo-3-oxobutanoate
SMILESCCOC(=O)C(NC(C)=O)C(=O)CBr
InChIInChI=1S/C8H12BrNO4/c1-3-14-8(13)7(6(12)4-9)10-5(2)11/h7H,3-4H2,1-2H3,(H,10,11)
InChIKeyNPXVIWBIMSMBKA-UHFFFAOYSA-N
MW266.09 g/mol
LogP0.02
Rot. Bonds5

About ethyl 2-acetamido-4-bromo-3-oxobutanoate

ethyl 2-acetamido-4-bromo-3-oxobutanoate (PubChem CID 15137540) has the molecular formula C8H12BrNO4 and a molecular weight of 266.09 g/mol. Its IUPAC name is ethyl 2-acetamido-4-bromo-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-4-bromo-3-oxobutanoate
PubChem CID15137540
Molecular FormulaC8H12BrNO4
Molecular Weight266.09 g/mol
Exact Mass264.99
IUPAC Nameethyl 2-acetamido-4-bromo-3-oxobutanoate
SMILESCCOC(=O)C(NC(C)=O)C(=O)CBr
InChIInChI=1S/C8H12BrNO4/c1-3-14-8(13)7(6(12)4-9)10-5(2)11/h7H,3-4H2,1-2H3,(H,10,11)
InChIKeyNPXVIWBIMSMBKA-UHFFFAOYSA-N
XLogP0.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 50.02
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

ethyl 2-acetamido-4-acetylsulfanyl-3-oxobutanoate
CID 22175064
diethyl 2-acetamidopropanedioate;diethyl 2-aminopropanedioate;hydrochloride
CID 159088657
ethyl (2R)-2-acetamido-4,4,4-trichloro-3-oxobutanoate
CID 2313183
ethyl (2S)-2-acetamidopropanoate
CID 11805045
ethyl N-(4-bromo-3-oxobutan-2-yl)carbamate
CID 104700701
ethyl 2-acetamido-2-chloroacetate
CID 44557246
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
ethyl 2-acetamido-3-hydroxy-4-methylpent-4-enoate
CID 57117583
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-4-bromo-3-oxobutanoate?
The IUPAC name of ethyl 2-acetamido-4-bromo-3-oxobutanoate (CID 15137540) is ethyl 2-acetamido-4-bromo-3-oxobutanoate.
What is the SMILES notation for ethyl 2-acetamido-4-bromo-3-oxobutanoate?
The canonical SMILES for ethyl 2-acetamido-4-bromo-3-oxobutanoate is CCOC(=O)C(NC(C)=O)C(=O)CBr.
What is the InChIKey of ethyl 2-acetamido-4-bromo-3-oxobutanoate?
The InChIKey is NPXVIWBIMSMBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO4/c1-3-14-8(13)7(6(12)4-9)10-5(2)11/h7H,3-4H2,1-2H3,(H,10,11).
What are the key properties of ethyl 2-acetamido-4-bromo-3-oxobutanoate?
ethyl 2-acetamido-4-bromo-3-oxobutanoate has a molecular weight of 266.09 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-4-bromo-3-oxobutanoate is sourced from PubChem (CID 15137540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).