diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate

C17H21FO6 — CID 166438897

IUPACdiethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
SMILESCCOC(=O)[C@@H](c1ccc(F)cc1)[C@](O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C17H21FO6/c1-4-23-15(20)14(12-6-8-13(18)9-7-12)17(22,10-11(3)19)16(21)24-5-2/h6-9,14,22H,4-5,10H2,1-3H3/t14-,17-/m1/s1
InChIKeyVUDJZWINGQOJBK-RHSMWYFYSA-N
MW340.35 g/mol
LogP1.75
Rot. Bonds8

About diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate

diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate (PubChem CID 166438897) has the molecular formula C17H21FO6 and a molecular weight of 340.35 g/mol. Its IUPAC name is diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
PubChem CID166438897
Molecular FormulaC17H21FO6
Molecular Weight340.35 g/mol
Exact Mass340.13
IUPAC Namediethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
SMILESCCOC(=O)[C@@H](c1ccc(F)cc1)[C@](O)(CC(C)=O)C(=O)OCC
InChIInChI=1S/C17H21FO6/c1-4-23-15(20)14(12-6-8-13(18)9-7-12)17(22,10-11(3)19)16(21)24-5-2/h6-9,14,22H,4-5,10H2,1-3H3/t14-,17-/m1/s1
InChIKeyVUDJZWINGQOJBK-RHSMWYFYSA-N
XLogP1.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 9931928
L-731128
CID 9889873
3-((4-Oxopentanoyl)oxy)-2-phenylpropanoic acid
CID 4625580
(2R,3S)-2-hydroxy-3-phenylbutanedioic acid
CID 44423278
Ethyl 3-phenyl-2-hydroxy-2-ethoxycarbonyl-propanoate
CID 15828909
Ethyl 2-hydroxy-2-benzyl-3-oxo-butanoate
CID 10998987
Dimethyl 2-(4-fluorophenyl)-3-hydroxybutanedioate
CID 102044798
Methyl 2-(4-fluorophenyl)-2-hydroxy-4-oxopentanoate
CID 121003439
8-Acetyl-7-(4-fluorophenyl)-4-hydroxy-2-oxabicyclo[2.2.2]oct-5-en-3-one
CID 135005818
ethyl (1S,5R)-5-(2-fluorophenyl)-1-hydroxy-4-oxo-2-phenylcyclohex-2-ene-1-carboxylate
CID 164670607
Diethyl 2-(4-fluorophenyl)-3-oxobutanedioate
CID 166436845
diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 166438890

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The IUPAC name of diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate (CID 166438897) is diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate.
What is the SMILES notation for diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The canonical SMILES for diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate is CCOC(=O)[C@@H](c1ccc(F)cc1)[C@](O)(CC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The InChIKey is VUDJZWINGQOJBK-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21FO6/c1-4-23-15(20)14(12-6-8-13(18)9-7-12)17(22,10-11(3)19)16(21)24-5-2/h6-9,14,22H,4-5,10H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate has a molecular weight of 340.35 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate is sourced from PubChem (CID 166438897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).