methyl 2-(3-acetamido-4-fluoroanilino)butanoate

C13H17FN2O3 — CID 110209270

IUPACmethyl 2-(3-acetamido-4-fluoroanilino)butanoate
SMILESCCC(Nc1ccc(F)c(NC(C)=O)c1)C(=O)OC
InChIInChI=1S/C13H17FN2O3/c1-4-11(13(18)19-3)16-9-5-6-10(14)12(7-9)15-8(2)17/h5-7,11,16H,4H2,1-3H3,(H,15,17)
InChIKeyXVCLHNGQXJUVFN-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-(3-acetamido-4-fluoroanilino)butanoate

methyl 2-(3-acetamido-4-fluoroanilino)butanoate (PubChem CID 110209270) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is methyl 2-(3-acetamido-4-fluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(3-acetamido-4-fluoroanilino)butanoate
PubChem CID110209270
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Namemethyl 2-(3-acetamido-4-fluoroanilino)butanoate
SMILESCCC(Nc1ccc(F)c(NC(C)=O)c1)C(=O)OC
InChIInChI=1S/C13H17FN2O3/c1-4-11(13(18)19-3)16-9-5-6-10(14)12(7-9)15-8(2)17/h5-7,11,16H,4H2,1-3H3,(H,15,17)
InChIKeyXVCLHNGQXJUVFN-UHFFFAOYSA-N
XLogP2.15
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-chloro-3-fluoroanilino)butanoate
CID 115352754
2-(5-acetamido-2-fluoroanilino)butanoic acid
CID 115352424
N-(3-acetamido-4-fluorophenyl)-2-amino-3-methylpentanamide;hydrochloride
CID 119702845
N-[4-fluoro-3-(pentan-3-ylamino)phenyl]acetamide
CID 43672597
methyl 2-[4-(methoxycarbonylamino)anilino]butanoate
CID 115352842
methyl 2-(2-fluoro-5-nitroanilino)butanoate
CID 113292447
N-[2-fluoro-5-(nonan-2-ylamino)phenyl]acetamide
CID 60927482
N-[2-fluoro-5-(2-methylpropylamino)phenyl]acetamide
CID 60928010
methyl (2R)-2-anilinobutanoate
CID 51891380
N-(3-acetamido-4-fluorophenyl)-2,2-difluoroacetamide
CID 113220904
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
N-[5-(cyclopentylmethylamino)-2-fluorophenyl]acetamide
CID 62069998

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-acetamido-4-fluoroanilino)butanoate?
The IUPAC name of methyl 2-(3-acetamido-4-fluoroanilino)butanoate (CID 110209270) is methyl 2-(3-acetamido-4-fluoroanilino)butanoate.
What is the SMILES notation for methyl 2-(3-acetamido-4-fluoroanilino)butanoate?
The canonical SMILES for methyl 2-(3-acetamido-4-fluoroanilino)butanoate is CCC(Nc1ccc(F)c(NC(C)=O)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-acetamido-4-fluoroanilino)butanoate?
The InChIKey is XVCLHNGQXJUVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-4-11(13(18)19-3)16-9-5-6-10(14)12(7-9)15-8(2)17/h5-7,11,16H,4H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-(3-acetamido-4-fluoroanilino)butanoate?
methyl 2-(3-acetamido-4-fluoroanilino)butanoate has a molecular weight of 268.29 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-acetamido-4-fluoroanilino)butanoate is sourced from PubChem (CID 110209270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).