[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

C18H19FN2O3 — CID 2518669

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H19FN2O3/c1-12(17(22)20-16-10-5-4-9-15(16)19)24-18(23)13-7-6-8-14(11-13)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyJMBFKFYYFAEGOZ-LBPRGKRZSA-N
MW330.36 g/mol
LogP3.08
Rot. Bonds5

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (PubChem CID 2518669) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
PubChem CID2518669
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccccc1F
InChIInChI=1S/C18H19FN2O3/c1-12(17(22)20-16-10-5-4-9-15(16)19)24-18(23)13-7-6-8-14(11-13)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyJMBFKFYYFAEGOZ-LBPRGKRZSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 7960663
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606399
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55541712
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505819
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599918
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 8531500
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (CID 2518669) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is C[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The InChIKey is JMBFKFYYFAEGOZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12(17(22)20-16-10-5-4-9-15(16)19)24-18(23)13-7-6-8-14(11-13)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate has a molecular weight of 330.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 2518669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).