2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C16H20FNO4 — CID 174715179

IUPAC2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILES[H]/N=C(/CC(Cc1ccc(F)cc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)13(18)9-11(14(19)20)8-10-4-6-12(17)7-5-10/h4-7,11,18H,8-9H2,1-3H3,(H,19,20)/b18-13-
InChIKeyVLYFCIYLSJGBGC-AQTBWJFISA-N
MW309.34 g/mol
LogP2.82
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 174715179) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID174715179
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILES[H]/N=C(/CC(Cc1ccc(F)cc1)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)13(18)9-11(14(19)20)8-10-4-6-12(17)7-5-10/h4-7,11,18H,8-9H2,1-3H3,(H,19,20)/b18-13-
InChIKeyVLYFCIYLSJGBGC-AQTBWJFISA-N
XLogP2.82
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 174715179) is 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is [H]/N=C(/CC(Cc1ccc(F)cc1)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is VLYFCIYLSJGBGC-AQTBWJFISA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(21)13(18)9-11(14(19)20)8-10-4-6-12(17)7-5-10/h4-7,11,18H,8-9H2,1-3H3,(H,19,20)/b18-13-.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 309.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 174715179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).