methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate

C12H14F2N2O3 — CID 115352435

IUPACmethyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate
SMILESCCC(Nc1cc(C(N)=O)c(F)cc1F)C(=O)OC
InChIInChI=1S/C12H14F2N2O3/c1-3-9(12(18)19-2)16-10-4-6(11(15)17)7(13)5-8(10)14/h4-5,9,16H,3H2,1-2H3,(H2,15,17)
InChIKeyZRPUJADEFUCDHC-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.43
Rot. Bonds5

About methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate

methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate (PubChem CID 115352435) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate
PubChem CID115352435
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Namemethyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate
SMILESCCC(Nc1cc(C(N)=O)c(F)cc1F)C(=O)OC
InChIInChI=1S/C12H14F2N2O3/c1-3-9(12(18)19-2)16-10-4-6(11(15)17)7(13)5-8(10)14/h4-5,9,16H,3H2,1-2H3,(H2,15,17)
InChIKeyZRPUJADEFUCDHC-UHFFFAOYSA-N
XLogP1.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-difluoro-5-[(4-methoxy-4-methylpentan-2-yl)amino]benzamide
CID 43673683
2,4-difluoro-5-(4-methylpentan-2-ylamino)benzamide
CID 43673793
2,4-difluoro-5-(heptan-2-ylamino)benzamide
CID 43673685
methyl 4-carbamoyl-2-fluoro-5-(pentan-3-ylamino)benzoate
CID 67403888
5-(dicyclopropylmethylamino)-2,4-difluorobenzamide
CID 43673804
methyl 2-(2-fluoro-5-nitroanilino)butanoate
CID 113292447
methyl 2-(3-fluoro-2-methylanilino)butanoate
CID 79118150
2,4-difluoro-5-[1-(4-hydroxyphenyl)ethylamino]benzamide
CID 43673790
methyl 2-(3-acetamido-4-fluoroanilino)butanoate
CID 110209270
methyl 2-(2-cyano-3-fluoroanilino)butanoate
CID 115352415
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
5-[(2-aminoacetyl)amino]-2,4-difluorobenzamide
CID 43699282

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate?
The IUPAC name of methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate (CID 115352435) is methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate.
What is the SMILES notation for methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate?
The canonical SMILES for methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate is CCC(Nc1cc(C(N)=O)c(F)cc1F)C(=O)OC.
What is the InChIKey of methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate?
The InChIKey is ZRPUJADEFUCDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-3-9(12(18)19-2)16-10-4-6(11(15)17)7(13)5-8(10)14/h4-5,9,16H,3H2,1-2H3,(H2,15,17).
What are the key properties of methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate?
methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate has a molecular weight of 272.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-carbamoyl-2,4-difluoroanilino)butanoate is sourced from PubChem (CID 115352435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).