6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid

C15H20FNO4 — CID 60921327

IUPAC6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
SMILESCOc1ccc(CN(C)C(=O)CCCCC(=O)O)cc1F
InChIInChI=1S/C15H20FNO4/c1-17(14(18)5-3-4-6-15(19)20)10-11-7-8-13(21-2)12(16)9-11/h7-9H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyUGSYUGLQZYKULJ-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.44
Rot. Bonds8

About 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid

6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid (PubChem CID 60921327) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
PubChem CID60921327
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
SMILESCOc1ccc(CN(C)C(=O)CCCCC(=O)O)cc1F
InChIInChI=1S/C15H20FNO4/c1-17(14(18)5-3-4-6-15(19)20)10-11-7-8-13(21-2)12(16)9-11/h7-9H,3-6,10H2,1-2H3,(H,19,20)
InChIKeyUGSYUGLQZYKULJ-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
4-[3-(3-fluoro-4-methoxyphenyl)propanoyl-methylamino]butanoic acid
CID 119173051
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
CID 54867216
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
3-(ethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 62835854
ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
CID 115142014
5-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpentanamide
CID 78800940
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
4-amino-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylbutanamide
CID 115155334
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid (CID 60921327) is 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid is COc1ccc(CN(C)C(=O)CCCCC(=O)O)cc1F.
What is the InChIKey of 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid?
The InChIKey is UGSYUGLQZYKULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-17(14(18)5-3-4-6-15(19)20)10-11-7-8-13(21-2)12(16)9-11/h7-9H,3-6,10H2,1-2H3,(H,19,20).
What are the key properties of 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid?
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 60921327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).