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

C17H16FNO3 — CID 7874804

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
SMILESC[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FNO3/c1-12(17(21)19-15-9-7-14(18)8-10-15)22-16(20)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyFPARPSTYSHKAAZ-LBPRGKRZSA-N
MW301.32 g/mol
LogP2.94
Rot. Bonds5

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

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate (PubChem CID 7874804) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
PubChem CID7874804
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
SMILESC[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FNO3/c1-12(17(21)19-15-9-7-14(18)8-10-15)22-16(20)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyFPARPSTYSHKAAZ-LBPRGKRZSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759131
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590345
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632858
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 7724829
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dichlorophenyl)acetate
CID 7724833
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590380
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667288
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671911

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate (CID 7874804) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate is C[C@H](OC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate?
The InChIKey is FPARPSTYSHKAAZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-12(17(21)19-15-9-7-14(18)8-10-15)22-16(20)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate has a molecular weight of 301.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate is sourced from PubChem (CID 7874804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).