[(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate

C13H15FN2O4 — CID 169091314

IUPAC[(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate
SMILESCC[C@@H](OC(C)=O)C(=O)Nc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C13H15FN2O4/c1-3-11(20-7(2)17)13(19)16-8-4-5-9(12(15)18)10(14)6-8/h4-6,11H,3H2,1-2H3,(H2,15,18)(H,16,19)/t11-/m1/s1
InChIKeyLMAYVUGIISTTJQ-LLVKDONJSA-N
MW282.27 g/mol
LogP1.20
Rot. Bonds5

About [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate

[(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate (PubChem CID 169091314) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate
PubChem CID169091314
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name[(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate
SMILESCC[C@@H](OC(C)=O)C(=O)Nc1ccc(C(N)=O)c(F)c1
InChIInChI=1S/C13H15FN2O4/c1-3-11(20-7(2)17)13(19)16-8-4-5-9(12(15)18)10(14)6-8/h4-6,11H,3H2,1-2H3,(H2,15,18)(H,16,19)/t11-/m1/s1
InChIKeyLMAYVUGIISTTJQ-LLVKDONJSA-N
XLogP1.20
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate?
The IUPAC name of [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate (CID 169091314) is [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate?
The canonical SMILES for [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate is CC[C@@H](OC(C)=O)C(=O)Nc1ccc(C(N)=O)c(F)c1.
What is the InChIKey of [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate?
The InChIKey is LMAYVUGIISTTJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-3-11(20-7(2)17)13(19)16-8-4-5-9(12(15)18)10(14)6-8/h4-6,11H,3H2,1-2H3,(H2,15,18)(H,16,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate?
[(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate has a molecular weight of 282.27 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-carbamoyl-3-fluoroanilino)-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 169091314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).