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

C12H15FO3 — CID 102410982

IUPACethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@@H](O)CCc1ccc(F)cc1
InChIInChI=1S/C12H15FO3/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
InChIKeySYXMGDWXNHHCCZ-NSHDSACASA-N
MW226.25 g/mol
LogP1.68
Rot. Bonds5

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

ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate (PubChem CID 102410982) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate
PubChem CID102410982
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Nameethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate
SMILESCCOC(=O)[C@@H](O)CCc1ccc(F)cc1
InChIInChI=1S/C12H15FO3/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
InChIKeySYXMGDWXNHHCCZ-NSHDSACASA-N
XLogP1.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(+-)-3-Phenyllactic acid
CID 3848
3-Phenyllactic acid, (S)-
CID 444718
Ethyl mandelate
CID 13050
(R)-3-phenyllactic acid
CID 643327
2-Phenylethyl lactate
CID 21115836
(+-)-Methyl mandelate
CID 78066
Ethyl alpha-oxobenzenebutanoate
CID 562087
Ethyl phenyllactate, (+-)-
CID 6429708
Isoamyl mandelate
CID 95396
4-Fluoromandelic acid
CID 98068
Ethyl (R)-2-hydroxy-4-phenylbutyrate
CID 2733848
Methyl 2-hydroxy-3-phenylpropanoate
CID 518800

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate?
The IUPAC name of ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate (CID 102410982) is ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate.
What is the SMILES notation for ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate?
The canonical SMILES for ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate is CCOC(=O)[C@@H](O)CCc1ccc(F)cc1.
What is the InChIKey of ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate?
The InChIKey is SYXMGDWXNHHCCZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H15FO3/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-fluorophenyl)-2-hydroxybutanoate?
ethyl (2S)-4-(4-fluorophenyl)-2-hydroxybutanoate has a molecular weight of 226.25 g/mol, XLogP of 1.68, 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-fluorophenyl)-2-hydroxybutanoate is sourced from PubChem (CID 102410982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).