ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate

C12H15ClO3 — CID 101370684

IUPACethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@@H](O)CCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,11,14H,2,5,8H2,1H3/t11-/m0/s1
InChIKeyCYSPYMLVCLECRA-NSHDSACASA-N
MW242.70 g/mol
LogP2.20
Rot. Bonds5

About ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate

ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate (PubChem CID 101370684) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
PubChem CID101370684
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Nameethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@@H](O)CCc1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,11,14H,2,5,8H2,1H3/t11-/m0/s1
InChIKeyCYSPYMLVCLECRA-NSHDSACASA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
ethyl 2-carbamoyl-7-(4-chlorophenyl)heptanoate
CID 23047741
ethyl 2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butanoate
CID 21224421
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752
ethyl 2-acetyloxy-4-phenylbutanoate;ethyl 2-hydroxy-4-phenylbutanoate
CID 161281171
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate
CID 22086033
1-amino-3-(4-chlorophenyl)propan-1-ol
CID 68900643
ethyl 2-[(4-chlorophenyl)methylsulfonyl]pentanoate
CID 114790065

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate?
The IUPAC name of ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate (CID 101370684) is ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate?
The canonical SMILES for ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate is CCOC(=O)[C@@H](O)CCc1ccc(Cl)cc1.
What is the InChIKey of ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate?
The InChIKey is CYSPYMLVCLECRA-NSHDSACASA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-16-12(15)11(14)8-5-9-3-6-10(13)7-4-9/h3-4,6-7,11,14H,2,5,8H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate?
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate has a molecular weight of 242.70 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate is sourced from PubChem (CID 101370684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).