ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate

C11H11ClO3 — CID 86312863

IUPACethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=O)[C@@H](Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m0/s1
InChIKeyRPGYXWCOHHXPPZ-VIFPVBQESA-N
MW226.66 g/mol
LogP2.10
Rot. Bonds4

About ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate

ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate (PubChem CID 86312863) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
PubChem CID86312863
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Nameethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate
SMILESCCOC(=O)C(=O)[C@@H](Cl)c1ccccc1
InChIInChI=1S/C11H11ClO3/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m0/s1
InChIKeyRPGYXWCOHHXPPZ-VIFPVBQESA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.10
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'}

Analyze ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093
ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
CID 12506773
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl 2,4-dioxo-3,4-diphenylbutanoate
CID 13028771
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
ethyl 2-amino-3-chloro-3-phenylpropanoate
CID 14423202
ethyl (2R)-2-amino-3-chloro-3-phenylpropanoate
CID 54155299
ethyl 3-benzamido-2-oxo-3-phenylpropanoate
CID 11809094
ethyl 2-methylidene-3-phenylbutanoate
CID 10081635
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate (CID 86312863) is ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate is CCOC(=O)C(=O)[C@@H](Cl)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate?
The InChIKey is RPGYXWCOHHXPPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClO3/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3/t9-/m0/s1.
What are the key properties of ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate?
ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate has a molecular weight of 226.66 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-chloro-2-oxo-3-phenylpropanoate is sourced from PubChem (CID 86312863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).