diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate

C15H19FO6 — CID 141304693

IUPACdiethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate
SMILESCCOC(=O)[C@](O)(F)[C@@](O)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H19FO6/c1-3-21-12(17)14(19,10-11-8-6-5-7-9-11)15(16,20)13(18)22-4-2/h5-9,19-20H,3-4,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyQLQWSCXEVDUELR-HUUCEWRRSA-N
MW314.31 g/mol
LogP0.74
Rot. Bonds7

About diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate

diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate (PubChem CID 141304693) has the molecular formula C15H19FO6 and a molecular weight of 314.31 g/mol. Its IUPAC name is diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namediethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate
PubChem CID141304693
Molecular FormulaC15H19FO6
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Namediethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate
SMILESCCOC(=O)[C@](O)(F)[C@@](O)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H19FO6/c1-3-21-12(17)14(19,10-11-8-6-5-7-9-11)15(16,20)13(18)22-4-2/h5-9,19-20H,3-4,10H2,1-2H3/t14-,15-/m1/s1
InChIKeyQLQWSCXEVDUELR-HUUCEWRRSA-N
XLogP0.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate?
The IUPAC name of diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate (CID 141304693) is diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate.
What is the SMILES notation for diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate?
The canonical SMILES for diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate is CCOC(=O)[C@](O)(F)[C@@](O)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate?
The InChIKey is QLQWSCXEVDUELR-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H19FO6/c1-3-21-12(17)14(19,10-11-8-6-5-7-9-11)15(16,20)13(18)22-4-2/h5-9,19-20H,3-4,10H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate?
diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate has a molecular weight of 314.31 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3R)-2-benzyl-3-fluoro-2,3-dihydroxybutanedioate is sourced from PubChem (CID 141304693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).