(Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid

C15H18FNO4 — CID 54689304

IUPAC(Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C15H18FNO4/c1-15(2,3)17(13(19)8-12(18)14(20)21)9-10-4-6-11(16)7-5-10/h4-8,18H,9H2,1-3H3,(H,20,21)/b12-8-
InChIKeyJQNOGHBGJXYXAO-WQLSENKSSA-N
MW295.31 g/mol
LogP2.48
Rot. Bonds4

About (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 54689304) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID54689304
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name(Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid
SMILESCC(C)(C)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O
InChIInChI=1S/C15H18FNO4/c1-15(2,3)17(13(19)8-12(18)14(20)21)9-10-4-6-11(16)7-5-10/h4-8,18H,9H2,1-3H3,(H,20,21)/b12-8-
InChIKeyJQNOGHBGJXYXAO-WQLSENKSSA-N
XLogP2.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.48
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-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid (CID 54689304) is (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid is CC(C)(C)N(Cc1ccc(F)cc1)C(=O)/C=C(\O)C(=O)O.
What is the InChIKey of (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is JQNOGHBGJXYXAO-WQLSENKSSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(2,3)17(13(19)8-12(18)14(20)21)9-10-4-6-11(16)7-5-10/h4-8,18H,9H2,1-3H3,(H,20,21)/b12-8-.
What are the key properties of (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 295.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[tert-butyl-[(4-fluorophenyl)methyl]amino]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 54689304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).