5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid

C13H16FNO4 — CID 94696058

IUPAC5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(F)cc1CNC(=O)CCCC(=O)O
InChIInChI=1S/C13H16FNO4/c1-19-11-6-5-10(14)7-9(11)8-15-12(16)3-2-4-13(17)18/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWULKMGPUXPOJQH-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.71
Rot. Bonds7

About 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid

5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid (PubChem CID 94696058) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
PubChem CID94696058
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid
SMILESCOc1ccc(F)cc1CNC(=O)CCCC(=O)O
InChIInChI=1S/C13H16FNO4/c1-19-11-6-5-10(14)7-9(11)8-15-12(16)3-2-4-13(17)18/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18)
InChIKeyWULKMGPUXPOJQH-UHFFFAOYSA-N
XLogP1.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
3-chloro-N-[(5-fluoro-2-methoxyphenyl)methyl]propanamide
CID 115162483
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208
2-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 82126824
4-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]-4-methylpentanamide
CID 115157575
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
N-[(5-fluoro-2-methoxyphenyl)methyl]-3-methylbutanamide
CID 110780143
4-[(5-fluoro-2-methoxyphenyl)methylamino]-2-methyl-4-oxobutanoic acid
CID 115165071
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
3-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 60988210
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopropanamide
CID 115175593
2,2,2-trifluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 115190235

Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid (CID 94696058) is 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid is COc1ccc(F)cc1CNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid?
The InChIKey is WULKMGPUXPOJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-19-11-6-5-10(14)7-9(11)8-15-12(16)3-2-4-13(17)18/h5-7H,2-4,8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid?
5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2-methoxyphenyl)methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 94696058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).