[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate

C13H17FN2O4 — CID 61315810

IUPAC[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate
SMILESCOCCNC(=O)C(C)OC(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H17FN2O4/c1-8(12(17)16-5-6-19-2)20-13(18)10-7-9(15)3-4-11(10)14/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,17)
InChIKeyGZVNQHHESMDJLP-UHFFFAOYSA-N
MW284.29 g/mol
LogP0.72
Rot. Bonds6

About [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate (PubChem CID 61315810) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate.

Molecular Properties

Compound Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate
PubChem CID61315810
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate
SMILESCOCCNC(=O)C(C)OC(=O)c1cc(N)ccc1F
InChIInChI=1S/C13H17FN2O4/c1-8(12(17)16-5-6-19-2)20-13(18)10-7-9(15)3-4-11(10)14/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,17)
InChIKeyGZVNQHHESMDJLP-UHFFFAOYSA-N
XLogP0.72
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-methylbenzoate
CID 61322293
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975813
5-amino-2-fluoro-N-(4-methoxybutan-2-yl)benzamide
CID 64602204
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,5-diaminobenzoate
CID 61322933
[1-(ethylamino)-1-oxopropan-2-yl] 5-amino-2-chlorobenzoate
CID 61321068
5-amino-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzamide
CID 65049581
[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate
CID 61320669
1-(4-amino-2-fluorophenyl)-3-(2-methoxyethyl)urea
CID 118069861
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8957998
(2-methoxy-2-oxoethyl) 5-amino-2-fluorobenzoate
CID 61317152
methyl 3-[(5-amino-2-fluorobenzoyl)amino]propanoate
CID 43665877

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate?
The IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate (CID 61315810) is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate.
What is the SMILES notation for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate?
The canonical SMILES for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate is COCCNC(=O)C(C)OC(=O)c1cc(N)ccc1F.
What is the InChIKey of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate?
The InChIKey is GZVNQHHESMDJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-8(12(17)16-5-6-19-2)20-13(18)10-7-9(15)3-4-11(10)14/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,17).
What are the key properties of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate?
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate has a molecular weight of 284.29 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 5-amino-2-fluorobenzoate is sourced from PubChem (CID 61315810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).