tert-butyl 3-bromo-2-oxobutanoate

C8H13BrO3 — CID 23470149

IUPACtert-butyl 3-bromo-2-oxobutanoate
SMILESCC(Br)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H13BrO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5H,1-4H3
InChIKeyYNUGBNHGGVQACP-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.68
Rot. Bonds2

About tert-butyl 3-bromo-2-oxobutanoate

tert-butyl 3-bromo-2-oxobutanoate (PubChem CID 23470149) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is tert-butyl 3-bromo-2-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-bromo-2-oxobutanoate
PubChem CID23470149
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Nametert-butyl 3-bromo-2-oxobutanoate
SMILESCC(Br)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H13BrO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5H,1-4H3
InChIKeyYNUGBNHGGVQACP-UHFFFAOYSA-N
XLogP1.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopentanoate
CID 22825860
tert-butyl 2-bromobut-2-enoate
CID 86092926
ditert-butyl oxalate;hydrazine
CID 88669499
ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061152
tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
CID 133057244
azane;ditert-butyl 2-(1-bromoethyl)propanedioate
CID 175061151
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
tert-butyl (3S)-4-hydroxy-3-(hydroxyamino)-2-oxobutanoate
CID 88982899
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-2-oxobutanoate?
The IUPAC name of tert-butyl 3-bromo-2-oxobutanoate (CID 23470149) is tert-butyl 3-bromo-2-oxobutanoate.
What is the SMILES notation for tert-butyl 3-bromo-2-oxobutanoate?
The canonical SMILES for tert-butyl 3-bromo-2-oxobutanoate is CC(Br)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-bromo-2-oxobutanoate?
The InChIKey is YNUGBNHGGVQACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 3-bromo-2-oxobutanoate?
tert-butyl 3-bromo-2-oxobutanoate has a molecular weight of 237.09 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-2-oxobutanoate is sourced from PubChem (CID 23470149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).