methyl (2S)-2-chloro-3-oxobutanoate

C5H7ClO3 — CID 7058082

IUPACmethyl (2S)-2-chloro-3-oxobutanoate
SMILESCOC(=O)[C@@H](Cl)C(C)=O
InChIInChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3/t4-/m0/s1
InChIKeyGYQRIAVRKLRQKP-BYPYZUCNSA-N
MW150.56 g/mol
LogP0.36
Rot. Bonds2

About methyl (2S)-2-chloro-3-oxobutanoate

methyl (2S)-2-chloro-3-oxobutanoate (PubChem CID 7058082) has the molecular formula C5H7ClO3 and a molecular weight of 150.56 g/mol. Its IUPAC name is methyl (2S)-2-chloro-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-chloro-3-oxobutanoate
PubChem CID7058082
Molecular FormulaC5H7ClO3
Molecular Weight150.56 g/mol
Exact Mass150.01
IUPAC Namemethyl (2S)-2-chloro-3-oxobutanoate
SMILESCOC(=O)[C@@H](Cl)C(C)=O
InChIInChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3/t4-/m0/s1
InChIKeyGYQRIAVRKLRQKP-BYPYZUCNSA-N
XLogP0.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.56
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-chloro-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-chloro-3-oxobutanoate (CID 7058082) is methyl (2S)-2-chloro-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-chloro-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-chloro-3-oxobutanoate is COC(=O)[C@@H](Cl)C(C)=O.
What is the InChIKey of methyl (2S)-2-chloro-3-oxobutanoate?
The InChIKey is GYQRIAVRKLRQKP-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-chloro-3-oxobutanoate?
methyl (2S)-2-chloro-3-oxobutanoate has a molecular weight of 150.56 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-chloro-3-oxobutanoate is sourced from PubChem (CID 7058082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).