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

C13H14FNO4 — CID 54689338

IUPAC(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCc1cc(CN(C)C(=O)/C=C(\O)C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO4/c1-8-5-9(3-4-10(8)14)7-15(2)12(17)6-11(16)13(18)19/h3-6,16H,7H2,1-2H3,(H,18,19)/b11-6-
InChIKeyBLQGJGWDEHZKPT-WDZFZDKYSA-N
MW267.26 g/mol
LogP1.62
Rot. Bonds4

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

(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689338) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689338
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCc1cc(CN(C)C(=O)/C=C(\O)C(=O)O)ccc1F
InChIInChI=1S/C13H14FNO4/c1-8-5-9(3-4-10(8)14)7-15(2)12(17)6-11(16)13(18)19/h3-6,16H,7H2,1-2H3,(H,18,19)/b11-6-
InChIKeyBLQGJGWDEHZKPT-WDZFZDKYSA-N
XLogP1.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689338) is (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is Cc1cc(CN(C)C(=O)/C=C(\O)C(=O)O)ccc1F.
What is the InChIKey of (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is BLQGJGWDEHZKPT-WDZFZDKYSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-8-5-9(3-4-10(8)14)7-15(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-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 267.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(4-fluoro-3-methylphenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).