ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate

C11H13ClO3 — CID 5325622

IUPACethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3/t10-/m0/s1
InChIKeyXZODIRIEWWPAQC-JTQLQIEISA-N
MW228.67 g/mol
LogP2.33
Rot. Bonds4

About ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate

ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate (PubChem CID 5325622) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate
PubChem CID5325622
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Nameethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate
SMILESCCOC(=O)C[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3/t10-/m0/s1
InChIKeyXZODIRIEWWPAQC-JTQLQIEISA-N
XLogP2.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Chloromandelic acid
CID 10299
Ethyl 3-phenylhydracrylate, (+-)-
CID 99818
2-Chloromandelic acid
CID 97720
Cyclohexanone, 2-(p-chloro-alpha-hydroxybenzyl)-
CID 3045878
(R)-2-(3-Chlorophenyl)-2-hydroxyacetic acid
CID 2733127
3-Chloromandelic acid
CID 85981
3-Hydroxy-3-phenylpropanoic acid
CID 92959
Methyl 3-hydroxy-3-phenylpropanoate
CID 347841
(2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoic acid
CID 10976082
NCS-356 sodium
CID 23681234
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
Ethyl (4-chlorophenyl)acetate
CID 84177

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate (CID 5325622) is ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate is CCOC(=O)C[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate?
The InChIKey is XZODIRIEWWPAQC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10,13H,2,7H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate?
ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate has a molecular weight of 228.67 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-chlorophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 5325622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).