(2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid

C13H11BrFNO4 — CID 154928759

IUPAC(2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C/C(=C\c2cc(F)cc(Br)c2)CN1C(=O)O
InChIInChI=1S/C13H11BrFNO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(12(17)18)16(6-8)13(19)20/h1-3,5,11H,4,6H2,(H,17,18)(H,19,20)/b8-1+/t11-/m0/s1
InChIKeyAIIKBPGTRXCDPL-CYRBWAPISA-N
MW344.14 g/mol
LogP2.81
Rot. Bonds2

About (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid

(2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 154928759) has the molecular formula C13H11BrFNO4 and a molecular weight of 344.14 g/mol. Its IUPAC name is (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid
PubChem CID154928759
Molecular FormulaC13H11BrFNO4
Molecular Weight344.14 g/mol
Exact Mass342.99
IUPAC Name(2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C/C(=C\c2cc(F)cc(Br)c2)CN1C(=O)O
InChIInChI=1S/C13H11BrFNO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(12(17)18)16(6-8)13(19)20/h1-3,5,11H,4,6H2,(H,17,18)(H,19,20)/b8-1+/t11-/m0/s1
InChIKeyAIIKBPGTRXCDPL-CYRBWAPISA-N
XLogP2.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid (CID 154928759) is (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C/C(=C\c2cc(F)cc(Br)c2)CN1C(=O)O.
What is the InChIKey of (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is AIIKBPGTRXCDPL-CYRBWAPISA-N. The full InChI is InChI=1S/C13H11BrFNO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(12(17)18)16(6-8)13(19)20/h1-3,5,11H,4,6H2,(H,17,18)(H,19,20)/b8-1+/t11-/m0/s1.
What are the key properties of (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid?
(2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 344.14 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-[(3-bromo-5-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 154928759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).