ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate

C12H15ClO4 — CID 11436840

IUPACethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
SMILESCCOC(=O)[C@@H](Oc1ccc(Cl)cc1)[C@@H](C)O
InChIInChI=1S/C12H15ClO4/c1-3-16-12(15)11(8(2)14)17-10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3/t8-,11+/m1/s1
InChIKeyYKDDRVBXECKGDI-KCJUWKMLSA-N
MW258.70 g/mol
LogP2.03
Rot. Bonds5

About ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate

ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate (PubChem CID 11436840) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
PubChem CID11436840
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Nameethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate
SMILESCCOC(=O)[C@@H](Oc1ccc(Cl)cc1)[C@@H](C)O
InChIInChI=1S/C12H15ClO4/c1-3-16-12(15)11(8(2)14)17-10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3/t8-,11+/m1/s1
InChIKeyYKDDRVBXECKGDI-KCJUWKMLSA-N
XLogP2.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R,3S)-2-(4-chlorophenoxy)-3-hydroxy-3-phenylpropanoate
CID 23249797
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
ethyl (2R)-3-(4-chlorophenyl)-3-oxo-2-(4-propan-2-ylphenoxy)propanoate
CID 129384042
ethyl (2S)-3-(4-chlorophenyl)-2-(4-propan-2-ylphenoxy)propanoate
CID 125467568
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
ethyl 2-[1-(4-chlorophenoxy)ethylcarbamoylamino]acetate
CID 108880029
1-(4-chlorophenoxy)butan-1-ol
CID 23332143
CID 59993707
CID 59993707
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
2-(4-chlorophenoxy)propyl propanoate
CID 174445519

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate?
The IUPAC name of ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate (CID 11436840) is ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate.
What is the SMILES notation for ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate?
The canonical SMILES for ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate is CCOC(=O)[C@@H](Oc1ccc(Cl)cc1)[C@@H](C)O.
What is the InChIKey of ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate?
The InChIKey is YKDDRVBXECKGDI-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-3-16-12(15)11(8(2)14)17-10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3/t8-,11+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate?
ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate has a molecular weight of 258.70 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoate is sourced from PubChem (CID 11436840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).