(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid

C13H14FNO5 — CID 54679737

IUPAC(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(F)c(C)c1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C13H14FNO5/c1-8-5-9(3-4-10(8)14)7-15(20-2)12(17)6-11(16)13(18)19/h3-6,16H,7H2,1-2H3,(H,18,19)/b11-6-
InChIKeyRRJDARGXOYTXNN-WDZFZDKYSA-N
MW283.26 g/mol
LogP1.55
Rot. Bonds5

About (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54679737) has the molecular formula C13H14FNO5 and a molecular weight of 283.26 g/mol. Its IUPAC name is (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54679737
Molecular FormulaC13H14FNO5
Molecular Weight283.26 g/mol
Exact Mass283.09
IUPAC Name(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCON(Cc1ccc(F)c(C)c1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C13H14FNO5/c1-8-5-9(3-4-10(8)14)7-15(20-2)12(17)6-11(16)13(18)19/h3-6,16H,7H2,1-2H3,(H,18,19)/b11-6-
InChIKeyRRJDARGXOYTXNN-WDZFZDKYSA-N
XLogP1.55
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54706524
(E)-4-[(4-fluorophenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 87892804
(Z)-2-hydroxy-4-[methoxy-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 59098252
4-[(3-chloro-4-fluorophenyl)methyl-methoxyamino]-2,4-dioxobutanoic acid
CID 90817927
methyl 2-[(4-fluoro-3-methylphenyl)methyl-methylamino]acetate
CID 115232926
(Z)-4-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689319
2-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]acetic acid
CID 65063229
N-[(4-fluorophenyl)methyl]-N-methoxybut-2-enamide
CID 142970675
(Z)-N-cyclopentylsulfanyl-N'-[(4-fluorophenyl)methyl]-2-hydroxy-N'-methoxybut-2-enediamide
CID 142970659
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
N-[(4-fluoro-3-methylphenyl)methyl]-N-[(1S,2R)-2-methoxycyclopentyl]prop-2-enamide
CID 166431573
2-chloro-N-[(4-chlorophenyl)methyl]-N-methoxyacetamide
CID 166406350

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54679737) is (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is CON(Cc1ccc(F)c(C)c1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is RRJDARGXOYTXNN-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H14FNO5/c1-8-5-9(3-4-10(8)14)7-15(20-2)12(17)6-11(16)13(18)19/h3-6,16H,7H2,1-2H3,(H,18,19)/b11-6-.
What are the key properties of (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 283.26 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methoxyamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54679737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).