(Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid

C12H10F3NO4 — CID 54689370

IUPAC(Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)8-3-1-7(2-4-8)6-16-10(18)5-9(17)11(19)20/h1-5,17H,6H2,(H,16,18)(H,19,20)/b9-5-
InChIKeyVUXQLKBKLFZTLE-UITAMQMPSA-N
MW289.21 g/mol
LogP1.85
Rot. Bonds4

About (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid

(Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid (PubChem CID 54689370) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid
PubChem CID54689370
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name(Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)8-3-1-7(2-4-8)6-16-10(18)5-9(17)11(19)20/h1-5,17H,6H2,(H,16,18)(H,19,20)/b9-5-
InChIKeyVUXQLKBKLFZTLE-UITAMQMPSA-N
XLogP1.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.85
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

(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
(E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoic acid
CID 71734037
3-Benzylcarbamoyl-2-methyl-acrylic acid
CID 781881
2-Hydroxy-3-(3-methyl-benzylcarbamoyl)-acrylic acid
CID 54689365
3-(4-Fluoro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689366
3-(3-Chloro-benzylcarbamoyl)-2-hydroxy-acrylic acid
CID 54689372
4-(Benzylamino)-4-oxoisocrotonic acid
CID 85827

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid (CID 54689370) is (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid is O=C(/C=C(\O)C(=O)O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid?
The InChIKey is VUXQLKBKLFZTLE-UITAMQMPSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)8-3-1-7(2-4-8)6-16-10(18)5-9(17)11(19)20/h1-5,17H,6H2,(H,16,18)(H,19,20)/b9-5-.
What are the key properties of (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid?
(Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid has a molecular weight of 289.21 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]but-2-enoic acid is sourced from PubChem (CID 54689370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).