4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid

C13H15F2NO4 — CID 119346965

IUPAC4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid
SMILESCOc1c(F)ccc(F)c1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H15F2NO4/c1-16(7-3-4-10(17)18)13(19)11-8(14)5-6-9(15)12(11)20-2/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyUNIHAXJCCQHPLC-UHFFFAOYSA-N
MW287.26 g/mol
LogP1.91
Rot. Bonds6

About 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid

4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid (PubChem CID 119346965) has the molecular formula C13H15F2NO4 and a molecular weight of 287.26 g/mol. Its IUPAC name is 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid
PubChem CID119346965
Molecular FormulaC13H15F2NO4
Molecular Weight287.26 g/mol
Exact Mass287.10
IUPAC Name4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid
SMILESCOc1c(F)ccc(F)c1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H15F2NO4/c1-16(7-3-4-10(17)18)13(19)11-8(14)5-6-9(15)12(11)20-2/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyUNIHAXJCCQHPLC-UHFFFAOYSA-N
XLogP1.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(3,6-difluoro-2-methoxybenzoyl)amino]heptanoic acid
CID 119350764
4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
CID 43403414
3-[(2-fluoro-6-methoxybenzoyl)-methylamino]propanoic acid
CID 65432056
4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
CID 43092358
4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid
CID 166253285
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
3-[(4-fluoro-3-methoxybenzoyl)-methylamino]propanoic acid
CID 81283720
4-(6-bromo-3-fluoro-2-methoxyphenyl)butanoic acid
CID 117470024
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
4-[3-(3-fluoro-4-methoxyphenyl)propanoyl-methylamino]butanoic acid
CID 119173051
4-[(3-methoxypyridine-4-carbonyl)-methylamino]butanoic acid
CID 105063090
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925

Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid (CID 119346965) is 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid is COc1c(F)ccc(F)c1C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid?
The InChIKey is UNIHAXJCCQHPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4/c1-16(7-3-4-10(17)18)13(19)11-8(14)5-6-9(15)12(11)20-2/h5-6H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid?
4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid has a molecular weight of 287.26 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-difluoro-2-methoxybenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 119346965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).