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

C12H12FNO4 — CID 54730623

IUPAC(Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCc1ccc(CNC(=O)/C=C(\O)C(=O)O)cc1F
InChIInChI=1S/C12H12FNO4/c1-7-2-3-8(4-9(7)13)6-14-11(16)5-10(15)12(17)18/h2-5,15H,6H2,1H3,(H,14,16)(H,17,18)/b10-5-
InChIKeyVORSJLCDKKTEDI-YHYXMXQVSA-N
MW253.23 g/mol
LogP1.28
Rot. Bonds4

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

(Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54730623) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54730623
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name(Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCc1ccc(CNC(=O)/C=C(\O)C(=O)O)cc1F
InChIInChI=1S/C12H12FNO4/c1-7-2-3-8(4-9(7)13)6-14-11(16)5-10(15)12(17)18/h2-5,15H,6H2,1H3,(H,14,16)(H,17,18)/b10-5-
InChIKeyVORSJLCDKKTEDI-YHYXMXQVSA-N
XLogP1.28
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.28
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
(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
(Z)-4-[(2-methylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 1820322
4-(Benzylamino)-4-oxoisocrotonic acid
CID 85827

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54730623) is (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is Cc1ccc(CNC(=O)/C=C(\O)C(=O)O)cc1F.
What is the InChIKey of (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is VORSJLCDKKTEDI-YHYXMXQVSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-7-2-3-8(4-9(7)13)6-14-11(16)5-10(15)12(17)18/h2-5,15H,6H2,1H3,(H,14,16)(H,17,18)/b10-5-.
What are the key properties of (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 253.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-fluoro-4-methylphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54730623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).