methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate

C16H20FNO5 — CID 58699858

IUPACmethyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)OCC(C)C
InChIInChI=1S/C16H20FNO5/c1-11(2)10-23-18(9-12-4-6-13(17)7-5-12)15(20)8-14(19)16(21)22-3/h4-8,11,19H,9-10H2,1-3H3/b14-8-
InChIKeyBTNQAAJSUACECY-ZSOIEALJSA-N
MW325.34 g/mol
LogP2.36
Rot. Bonds7

About methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate

methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate (PubChem CID 58699858) has the molecular formula C16H20FNO5 and a molecular weight of 325.34 g/mol. Its IUPAC name is methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate
PubChem CID58699858
Molecular FormulaC16H20FNO5
Molecular Weight325.34 g/mol
Exact Mass325.13
IUPAC Namemethyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)OCC(C)C
InChIInChI=1S/C16H20FNO5/c1-11(2)10-23-18(9-12-4-6-13(17)7-5-12)15(20)8-14(19)16(21)22-3/h4-8,11,19H,9-10H2,1-3H3/b14-8-
InChIKeyBTNQAAJSUACECY-ZSOIEALJSA-N
XLogP2.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate (CID 58699858) is methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate is COC(=O)/C(O)=C/C(=O)N(Cc1ccc(F)cc1)OCC(C)C.
What is the InChIKey of methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate?
The InChIKey is BTNQAAJSUACECY-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H20FNO5/c1-11(2)10-23-18(9-12-4-6-13(17)7-5-12)15(20)8-14(19)16(21)22-3/h4-8,11,19H,9-10H2,1-3H3/b14-8-.
What are the key properties of methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate?
methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate has a molecular weight of 325.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[(4-fluorophenyl)methyl-(2-methylpropoxy)amino]-2-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 58699858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).