[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate

C18H16N2O3 — CID 7874817

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
SMILESC[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O3/c1-13(23-17(21)11-14-5-3-2-4-6-14)18(22)20-16-9-7-15(12-19)8-10-16/h2-10,13H,11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyPMKVZNOFBPOEMJ-ZDUSSCGKSA-N
MW308.34 g/mol
LogP2.67
Rot. Bonds5

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate (PubChem CID 7874817) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
PubChem CID7874817
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
SMILESC[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H16N2O3/c1-13(23-17(21)11-14-5-3-2-4-6-14)18(22)20-16-9-7-15(12-19)8-10-16/h2-10,13H,11H2,1H3,(H,20,22)/t13-/m0/s1
InChIKeyPMKVZNOFBPOEMJ-ZDUSSCGKSA-N
XLogP2.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
N-(4-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187551
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667304
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
(2R)-2-(4-cyanophenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 2541572
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 16524098

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate (CID 7874817) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate is C[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate?
The InChIKey is PMKVZNOFBPOEMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-13(23-17(21)11-14-5-3-2-4-6-14)18(22)20-16-9-7-15(12-19)8-10-16/h2-10,13H,11H2,1H3,(H,20,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate has a molecular weight of 308.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate is sourced from PubChem (CID 7874817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).