[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate

C18H15FN2O4 — CID 8914655

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1cccc(F)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15FN2O4/c1-12(18(23)21-15-6-2-4-13(8-15)10-20)25-17(22)11-24-16-7-3-5-14(19)9-16/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyNIYASESNXHADLI-LBPRGKRZSA-N
MW342.33 g/mol
LogP2.65
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate (PubChem CID 8914655) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
PubChem CID8914655
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
SMILESC[C@H](OC(=O)COc1cccc(F)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H15FN2O4/c1-12(18(23)21-15-6-2-4-13(8-15)10-20)25-17(22)11-24-16-7-3-5-14(19)9-16/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyNIYASESNXHADLI-LBPRGKRZSA-N
XLogP2.65
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 16532557
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)acetate
CID 7842544
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 46619358
N-(3-cyanophenyl)-2-(3-fluorophenoxy)acetamide
CID 2709220
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 8909261
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553005
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914750
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate (CID 8914655) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate is C[C@H](OC(=O)COc1cccc(F)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate?
The InChIKey is NIYASESNXHADLI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-12(18(23)21-15-6-2-4-13(8-15)10-20)25-17(22)11-24-16-7-3-5-14(19)9-16/h2-9,12H,11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate has a molecular weight of 342.33 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate is sourced from PubChem (CID 8914655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).