(2S)-2-(4-fluorophenyl)butanedioate

C10H7FO4-2 — CID 6926195

IUPAC(2S)-2-(4-fluorophenyl)butanedioate
SMILESO=C([O-])C[C@H](C(=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)/p-2/t8-/m0/s1
InChIKeyXNRHEYDUHJREKB-QMMMGPOBSA-L
MW210.16 g/mol
LogP-1.20
Rot. Bonds4

About (2S)-2-(4-fluorophenyl)butanedioate

(2S)-2-(4-fluorophenyl)butanedioate (PubChem CID 6926195) has the molecular formula C10H7FO4-2 and a molecular weight of 210.16 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)butanedioate.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)butanedioate
PubChem CID6926195
Molecular FormulaC10H7FO4-2
Molecular Weight210.16 g/mol
Exact Mass210.03
IUPAC Name(2S)-2-(4-fluorophenyl)butanedioate
SMILESO=C([O-])C[C@H](C(=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)/p-2/t8-/m0/s1
InChIKeyXNRHEYDUHJREKB-QMMMGPOBSA-L
XLogP-1.20
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.16
LogP ≤ 5-1.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(4-fluorophenyl)butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)butanedioate?
The IUPAC name of (2S)-2-(4-fluorophenyl)butanedioate (CID 6926195) is (2S)-2-(4-fluorophenyl)butanedioate.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)butanedioate?
The canonical SMILES for (2S)-2-(4-fluorophenyl)butanedioate is O=C([O-])C[C@H](C(=O)[O-])c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)butanedioate?
The InChIKey is XNRHEYDUHJREKB-QMMMGPOBSA-L. The full InChI is InChI=1S/C10H9FO4/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)/p-2/t8-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)butanedioate?
(2S)-2-(4-fluorophenyl)butanedioate has a molecular weight of 210.16 g/mol, XLogP of -1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)butanedioate is sourced from PubChem (CID 6926195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).