methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate

C11H9ClO4 — CID 135059988

IUPACmethyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@H]1O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO4/c1-15-11(14)8(13)10-9(16-10)6-2-4-7(12)5-3-6/h2-5,9-10H,1H3/t9-,10-/m1/s1
InChIKeyKLWKTNNJDSDKPZ-NXEZZACHSA-N
MW240.64 g/mol
LogP1.52
Rot. Bonds3

About methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate

methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate (PubChem CID 135059988) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate
PubChem CID135059988
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Namemethyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@H]1O[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C11H9ClO4/c1-15-11(14)8(13)10-9(16-10)6-2-4-7(12)5-3-6/h2-5,9-10H,1H3/t9-,10-/m1/s1
InChIKeyKLWKTNNJDSDKPZ-NXEZZACHSA-N
XLogP1.52
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 6620813
4-Acetyl-5-(4-chlorophenyl)oxolan-2-one
CID 3068210
4-Acetyl-5-(3-chlorophenyl)oxolan-2-one
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4-Acetyl-5-(2-chlorophenyl)oxolan-2-one
CID 3068212
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CID 3077178

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate (CID 135059988) is methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate is COC(=O)C(=O)[C@H]1O[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate?
The InChIKey is KLWKTNNJDSDKPZ-NXEZZACHSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-15-11(14)8(13)10-9(16-10)6-2-4-7(12)5-3-6/h2-5,9-10H,1H3/t9-,10-/m1/s1.
What are the key properties of methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate?
methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate has a molecular weight of 240.64 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R)-3-(4-chlorophenyl)oxiran-2-yl]-2-oxoacetate is sourced from PubChem (CID 135059988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).