methyl (4S)-4-bromo-2-oxopentanoate

C6H9BrO3 — CID 122691056

IUPACmethyl (4S)-4-bromo-2-oxopentanoate
SMILESCOC(=O)C(=O)C[C@H](C)Br
InChIInChI=1S/C6H9BrO3/c1-4(7)3-5(8)6(9)10-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyUUNBZKCUVDVBLX-BYPYZUCNSA-N
MW209.04 g/mol
LogP0.90
Rot. Bonds3

About methyl (4S)-4-bromo-2-oxopentanoate

methyl (4S)-4-bromo-2-oxopentanoate (PubChem CID 122691056) has the molecular formula C6H9BrO3 and a molecular weight of 209.04 g/mol. Its IUPAC name is methyl (4S)-4-bromo-2-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-bromo-2-oxopentanoate
PubChem CID122691056
Molecular FormulaC6H9BrO3
Molecular Weight209.04 g/mol
Exact Mass207.97
IUPAC Namemethyl (4S)-4-bromo-2-oxopentanoate
SMILESCOC(=O)C(=O)C[C@H](C)Br
InChIInChI=1S/C6H9BrO3/c1-4(7)3-5(8)6(9)10-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyUUNBZKCUVDVBLX-BYPYZUCNSA-N
XLogP0.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.04
LogP ≤ 50.90
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

methyl 4-(methoxymethoxy)-2-oxopentanoate
CID 10655279
dimethyl 2-(3-amino-3-oxopropyl)-4-oxopentanedioate
CID 91619340
dimethyl 2-oxopentanedioate
CID 25775
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl 2-[3-(methylamino)-3-oxopropyl]-4-oxopentanedioate
CID 91619341
methyl 3-chloro-2-oxopropanoate
CID 12530121
methyl 4-ethyl-2-oxooctanoate
CID 87175100
methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
dimethyl oxalate
CID 11120
methyl 2,4,5-trioxohexanoate
CID 59168434
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-bromo-2-oxopentanoate?
The IUPAC name of methyl (4S)-4-bromo-2-oxopentanoate (CID 122691056) is methyl (4S)-4-bromo-2-oxopentanoate.
What is the SMILES notation for methyl (4S)-4-bromo-2-oxopentanoate?
The canonical SMILES for methyl (4S)-4-bromo-2-oxopentanoate is COC(=O)C(=O)C[C@H](C)Br.
What is the InChIKey of methyl (4S)-4-bromo-2-oxopentanoate?
The InChIKey is UUNBZKCUVDVBLX-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9BrO3/c1-4(7)3-5(8)6(9)10-2/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of methyl (4S)-4-bromo-2-oxopentanoate?
methyl (4S)-4-bromo-2-oxopentanoate has a molecular weight of 209.04 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-bromo-2-oxopentanoate is sourced from PubChem (CID 122691056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).