(Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C11H10FNO4 — CID 54689366

IUPAC(Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1ccc(F)cc1
InChIInChI=1S/C11H10FNO4/c12-8-3-1-7(2-4-8)6-13-10(15)5-9(14)11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)/b9-5-
InChIKeyLEMZGUWHBLUDOZ-UITAMQMPSA-N
MW239.20 g/mol
LogP0.97
Rot. Bonds4

About (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689366) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689366
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Name(Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1ccc(F)cc1
InChIInChI=1S/C11H10FNO4/c12-8-3-1-7(2-4-8)6-13-10(15)5-9(14)11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)/b9-5-
InChIKeyLEMZGUWHBLUDOZ-UITAMQMPSA-N
XLogP0.97
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-Phenethylmaleamic acid
CID 1551727
(2E)-4-(benzylamino)-4-oxobut-2-enoic acid
CID 716464
N-Benzylmaleamic acid
CID 1549764
(2E)-4-[(4-methylbenzyl)amino]-4-oxobut-2-enoic acid
CID 711934
(Z)-4-(benzylamino)-2-hydroxy-4-oxo-but-2-enoic acid
CID 54677565
3-[(4-Fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689293
(Z)-4-[(3-fluoro-4-methyl-phenyl)methylamino]-2-hydroxy-4-oxo-but-2-enoic acid
CID 54730623
3-Benzylcarbamoyl-2-methyl-acrylic acid
CID 781881
2-Hydroxy-3-(3-methyl-benzylcarbamoyl)-acrylic acid
CID 54689365
3-(3-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689372
(Z)-2-hydroxy-4-oxo-4-[3-(3-phenylphenyl)propylamino]but-2-enoic acid
CID 70694869
4-Oxo-4-[(3-phenylpropyl)amino]-2-butenoic acid
CID 2167075

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689366) is (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)NCc1ccc(F)cc1.
What is the InChIKey of (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is LEMZGUWHBLUDOZ-UITAMQMPSA-N. The full InChI is InChI=1S/C11H10FNO4/c12-8-3-1-7(2-4-8)6-13-10(15)5-9(14)11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)/b9-5-.
What are the key properties of (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 239.20 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-fluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).