(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate

C9H8FO4- — CID 44629566

IUPAC(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate
SMILESO=C([O-])[C@@H](O)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/p-1/t7-,8-/m0/s1
InChIKeyDWYLYIVEFVSGCP-YUMQZZPRSA-M
MW199.16 g/mol
LogP-1.03
Rot. Bonds3

About (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate

(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate (PubChem CID 44629566) has the molecular formula C9H8FO4- and a molecular weight of 199.16 g/mol. Its IUPAC name is (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Name(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate
PubChem CID44629566
Molecular FormulaC9H8FO4-
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate
SMILESO=C([O-])[C@@H](O)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/p-1/t7-,8-/m0/s1
InChIKeyDWYLYIVEFVSGCP-YUMQZZPRSA-M
XLogP-1.03
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-fluorophenyl)-2,3-dihydroxypropanoate
CID 15056442
(2R)-2-(4-fluorophenyl)propanoate
CID 7005039
1,3-bis(4-fluorophenyl)-3-hydroxy-2-methylpropan-1-one
CID 75056323
(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414690
3-(4-fluorophenyl)-2-hydroxybutanoic acid
CID 66287776
(2R,3R)-3-amino-3-(4-fluorophenyl)-2-hydroxypropanoic acid
CID 40787336
(2S,3S)-2-bromo-3-(4-fluorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 46868148
(2S)-2-(4-fluorophenyl)butanedioate
CID 6926195
(3R)-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 89304540
(2S)-2-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-phenylbutan-1-one
CID 134934694
5-(2-carboxy-1,2-dihydroxyethyl)-2-fluorobenzoic acid
CID 170824217

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate (CID 44629566) is (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate is O=C([O-])[C@@H](O)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate?
The InChIKey is DWYLYIVEFVSGCP-YUMQZZPRSA-M. The full InChI is InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/p-1/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate?
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate has a molecular weight of 199.16 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 44629566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).