methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate

C6H9ClO4 — CID 98474144

IUPACmethyl (2S)-2-chloro-4-methoxy-3-oxobutanoate
SMILESCOCC(=O)[C@H](Cl)C(=O)OC
InChIInChI=1S/C6H9ClO4/c1-10-3-4(8)5(7)6(9)11-2/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyDVHIFOWHJGYUSZ-YFKPBYRVSA-N
MW180.59 g/mol
LogP-0.02
Rot. Bonds4

About methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate

methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate (PubChem CID 98474144) has the molecular formula C6H9ClO4 and a molecular weight of 180.59 g/mol. Its IUPAC name is methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-chloro-4-methoxy-3-oxobutanoate
PubChem CID98474144
Molecular FormulaC6H9ClO4
Molecular Weight180.59 g/mol
Exact Mass180.02
IUPAC Namemethyl (2S)-2-chloro-4-methoxy-3-oxobutanoate
SMILESCOCC(=O)[C@H](Cl)C(=O)OC
InChIInChI=1S/C6H9ClO4/c1-10-3-4(8)5(7)6(9)11-2/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyDVHIFOWHJGYUSZ-YFKPBYRVSA-N
XLogP-0.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
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

methyl 3,5-dimethoxy-2-methyl-4-oxopentanoate
CID 59877554
methyl 2-chloro-3-oxo-4-phenylbutanoate
CID 10998727
methyl (E)-2,4-dichloro-3-methylbut-3-enoate
CID 131405590
(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
CID 90002690
ethyl 2-chloro-3-oxo-4-propoxybutanoate
CID 137394703
3-(aminomethyl)-1-methoxy-4-methylpentan-2-one
CID 116573883
3-amino-1-methoxy-4-methylhexan-2-one
CID 116552707
methyl 2-chloropropanoate;stannane
CID 173428193
diethyl 3-(2-methoxyacetyl)pentanedioate
CID 141391818
methyl 2-(3-methoxyprop-1-en-2-ylamino)propanoate
CID 166967471
methyl 4-chloro-2-methyl-3-oxobutanoate
CID 87134668
dimethyl (Z)-2-chloro-3-hydroxy-5-oxohept-3-enedioate
CID 54771872

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate (CID 98474144) is methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate is COCC(=O)[C@H](Cl)C(=O)OC.
What is the InChIKey of methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate?
The InChIKey is DVHIFOWHJGYUSZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9ClO4/c1-10-3-4(8)5(7)6(9)11-2/h5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate?
methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate has a molecular weight of 180.59 g/mol, XLogP of -0.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-chloro-4-methoxy-3-oxobutanoate is sourced from PubChem (CID 98474144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).