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

C17H21FO6 — CID 166438890

IUPACdiethyl (2R,3R)-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+/m0/s1
InChIKeyVUDJZWINGQOJBK-WMLDXEAASA-N
MW340.35 g/mol
LogP1.75
Rot. Bonds8

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

diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate (PubChem CID 166438890) has the molecular formula C17H21FO6 and a molecular weight of 340.35 g/mol. Its IUPAC name is diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
PubChem CID166438890
Molecular FormulaC17H21FO6
Molecular Weight340.35 g/mol
Exact Mass340.13
IUPAC Namediethyl (2R,3R)-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+/m0/s1
InChIKeyVUDJZWINGQOJBK-WMLDXEAASA-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

diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate
CID 102075376
dimethyl (2R,3S)-3-(4-bromophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate
CID 102075378
ethyl (2R,3R)-4,4,4-trifluoro-2-(4-fluorophenyl)-3-methylbutanoate
CID 118102410
tetraethyl 2-[4-(2-oxopropoxy)phenyl]ethane-1,1,1,2-tetracarboxylate
CID 67721650
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethyl 2-acetyl-3-(4-fluorophenyl)butanoate
CID 18370888
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl 2,2-difluoro-3-(4-fluorophenyl)-3-phenylmethoxypropanoate
CID 10925783
ethyl 3-(3,4-difluorophenyl)-2-ethyl-2-hydroxybutanoate
CID 79299548
ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
CID 122395328
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The IUPAC name of diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate (CID 166438890) is diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate.
What is the SMILES notation for diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The canonical SMILES for diethyl (2R,3R)-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,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
The InChIKey is VUDJZWINGQOJBK-WMLDXEAASA-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+/m0/s1.
What are the key properties of diethyl (2R,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate?
diethyl (2R,3R)-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,3R)-3-(4-fluorophenyl)-2-hydroxy-2-(2-oxopropyl)butanedioate is sourced from PubChem (CID 166438890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).