(2S)-2-bromo-4-methoxy-4-oxobutanoic acid

C5H7BrO4 — CID 10656109

IUPAC(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](Br)C(=O)O
InChIInChI=1S/C5H7BrO4/c1-10-4(7)2-3(6)5(8)9/h3H,2H2,1H3,(H,8,9)/t3-/m0/s1
InChIKeyAZAOWIVCNSVXSE-VKHMYHEASA-N
MW211.01 g/mol
LogP0.40
Rot. Bonds3

About (2S)-2-bromo-4-methoxy-4-oxobutanoic acid

(2S)-2-bromo-4-methoxy-4-oxobutanoic acid (PubChem CID 10656109) has the molecular formula C5H7BrO4 and a molecular weight of 211.01 g/mol. Its IUPAC name is (2S)-2-bromo-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
PubChem CID10656109
Molecular FormulaC5H7BrO4
Molecular Weight211.01 g/mol
Exact Mass209.95
IUPAC Name(2S)-2-bromo-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](Br)C(=O)O
InChIInChI=1S/C5H7BrO4/c1-10-4(7)2-3(6)5(8)9/h3H,2H2,1H3,(H,8,9)/t3-/m0/s1
InChIKeyAZAOWIVCNSVXSE-VKHMYHEASA-N
XLogP0.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.01
LogP ≤ 50.40
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

(2R)-4-methoxy-2-methyl-4-oxobutanoic acid
CID 6398856
methyl 3-bromo-3-fluoropropanoate
CID 57075525
(2R)-2-bromobutanedioic acid
CID 6995506
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
methyl 3-amino-3-hydroxypropanoate;hydrochloride
CID 87417987
2-(2-methoxy-2-oxoethyl)-3-methylbut-3-enoic acid
CID 123559555
methyl 3,4-dimethylpentanoate
CID 554058
methyl 3,3-dichloropropanoate
CID 522760
2-(2-methoxy-2-oxoethyl)-4-oxopentanedioic acid
CID 44568199
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
methyl 5-(benzylamino)-3-bromo-4,5-dioxopentanoate
CID 71486247

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-bromo-4-methoxy-4-oxobutanoic acid (CID 10656109) is (2S)-2-bromo-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-bromo-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-bromo-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](Br)C(=O)O.
What is the InChIKey of (2S)-2-bromo-4-methoxy-4-oxobutanoic acid?
The InChIKey is AZAOWIVCNSVXSE-VKHMYHEASA-N. The full InChI is InChI=1S/C5H7BrO4/c1-10-4(7)2-3(6)5(8)9/h3H,2H2,1H3,(H,8,9)/t3-/m0/s1.
What are the key properties of (2S)-2-bromo-4-methoxy-4-oxobutanoic acid?
(2S)-2-bromo-4-methoxy-4-oxobutanoic acid has a molecular weight of 211.01 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 10656109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).