(Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

C12H12FNO4 — CID 54689315

IUPAC(Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccccc1F)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-4-2-3-5-9(8)13/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKeyYDPHAWBBCWLKMX-POHAHGRESA-N
MW253.23 g/mol
LogP1.31
Rot. Bonds4

About (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689315) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689315
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name(Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCN(Cc1ccccc1F)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-4-2-3-5-9(8)13/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-
InChIKeyYDPHAWBBCWLKMX-POHAHGRESA-N
XLogP1.31
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.31
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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Related Compounds

(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
(Z)-4-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid
CID 54689354
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
N-[(2-fluorophenyl)methyl]-N-methylcarbamoyl chloride
CID 79886378
2-[carboxymethyl-[(2-fluorophenyl)methyl-methylcarbamoyl]amino]acetic acid
CID 63645119
N-[(2-fluorophenyl)methyl]-N-methyl-2,2-diphenylacetamide
CID 4803955
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 55397534
N-[(2,4-difluorophenyl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 134046604
6-amino-N-[(2-fluorophenyl)methyl]-N-methylhexanamide
CID 43579165
2-[[(2-fluorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638125
2-[[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]amino]propanoic acid
CID 43466993
N-[(2-aminophenyl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 43458424

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689315) is (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is CN(Cc1ccccc1F)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is YDPHAWBBCWLKMX-POHAHGRESA-N. The full InChI is InChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-4-2-3-5-9(8)13/h2-6,15H,7H2,1H3,(H,17,18)/b10-6-.
What are the key properties of (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 253.23 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2-fluorophenyl)methyl-methylamino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).