methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate

C13H17FN2O4 — CID 79281167

IUPACmethyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
SMILESCOCCNCC(=O)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C13H17FN2O4/c1-19-6-5-15-8-12(17)16-11-7-9(13(18)20-2)3-4-10(11)14/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyFYPHBEIDHKJYDA-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.79
Rot. Bonds7

About methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate

methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate (PubChem CID 79281167) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
PubChem CID79281167
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namemethyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
SMILESCOCCNCC(=O)Nc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C13H17FN2O4/c1-19-6-5-15-8-12(17)16-11-7-9(13(18)20-2)3-4-10(11)14/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyFYPHBEIDHKJYDA-UHFFFAOYSA-N
XLogP0.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2-fluorophenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119705055
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893
3-[[2-(2-methoxyethylamino)acetyl]amino]-4-methylbenzamide
CID 119711741
N-(2,4-difluorophenyl)-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119673290
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
methyl 3-[[2-(cyclopentylamino)acetyl]amino]-4-fluorobenzoate
CID 60848172
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
N-(3-bromo-4-fluorophenyl)-2-(2-methoxyethylamino)acetamide
CID 115738296
methyl 4-fluoro-3-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 47418207
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
N-(2-chloro-5-fluorophenyl)-2-(2-methoxyethylamino)acetamide
CID 103808635
N-(5-chloro-2-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 78908383

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate (CID 79281167) is methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate is COCCNCC(=O)Nc1cc(C(=O)OC)ccc1F.
What is the InChIKey of methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate?
The InChIKey is FYPHBEIDHKJYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-19-6-5-15-8-12(17)16-11-7-9(13(18)20-2)3-4-10(11)14/h3-4,7,15H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate?
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate has a molecular weight of 284.29 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate is sourced from PubChem (CID 79281167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).