(Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C11H9F2NO4 — CID 54689377

IUPAC(Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2NO4/c12-7-1-6(2-8(13)3-7)5-14-10(16)4-9(15)11(17)18/h1-4,15H,5H2,(H,14,16)(H,17,18)/b9-4-
InChIKeyFNLKJWMGGUSYFU-WTKPLQERSA-N
MW257.19 g/mol
LogP1.11
Rot. Bonds4

About (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689377) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689377
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name(Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(/C=C(\O)C(=O)O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2NO4/c12-7-1-6(2-8(13)3-7)5-14-10(16)4-9(15)11(17)18/h1-4,15H,5H2,(H,14,16)(H,17,18)/b9-4-
InChIKeyFNLKJWMGGUSYFU-WTKPLQERSA-N
XLogP1.11
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.11
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
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
2-Hydroxy-3-(2-methyl-benzylcarbamoyl)-acrylic acid
CID 54689363

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689377) is (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is O=C(/C=C(\O)C(=O)O)NCc1cc(F)cc(F)c1.
What is the InChIKey of (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is FNLKJWMGGUSYFU-WTKPLQERSA-N. The full InChI is InChI=1S/C11H9F2NO4/c12-7-1-6(2-8(13)3-7)5-14-10(16)4-9(15)11(17)18/h1-4,15H,5H2,(H,14,16)(H,17,18)/b9-4-.
What are the key properties of (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 257.19 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).