[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

C19H17FN2O3 — CID 8553005

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H17FN2O3/c1-13(19(24)22-17-4-2-3-15(11-17)12-21)25-18(23)10-7-14-5-8-16(20)9-6-14/h2-6,8-9,11,13H,7,10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyHRFSWISRJRUNPN-ZDUSSCGKSA-N
MW340.35 g/mol
LogP3.20
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (PubChem CID 8553005) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
PubChem CID8553005
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H17FN2O3/c1-13(19(24)22-17-4-2-3-15(11-17)12-21)25-18(23)10-7-14-5-8-16(20)9-6-14/h2-6,8-9,11,13H,7,10H2,1H3,(H,22,24)/t13-/m0/s1
InChIKeyHRFSWISRJRUNPN-ZDUSSCGKSA-N
XLogP3.20
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate with MolForge

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Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553222
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553681
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55315367
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661272
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914655
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705335
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 8580447
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 16533688

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (CID 8553005) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is C[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The InChIKey is HRFSWISRJRUNPN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17FN2O3/c1-13(19(24)22-17-4-2-3-15(11-17)12-21)25-18(23)10-7-14-5-8-16(20)9-6-14/h2-6,8-9,11,13H,7,10H2,1H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate has a molecular weight of 340.35 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8553005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).