[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate

C19H17FN2O4 — CID 8667304

IUPAC[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1F
InChIInChI=1S/C19H17FN2O4/c1-12(19(24)22-15-6-3-13(11-21)4-7-15)26-18(23)10-14-5-8-17(25-2)16(20)9-14/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyRELFJWNZTOIDFT-GFCCVEGCSA-N
MW356.35 g/mol
LogP2.82
Rot. Bonds6

About [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667304) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667304
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Name[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1F
InChIInChI=1S/C19H17FN2O4/c1-12(19(24)22-15-6-3-13(11-21)4-7-15)26-18(23)10-14-5-8-17(25-2)16(20)9-14/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyRELFJWNZTOIDFT-GFCCVEGCSA-N
XLogP2.82
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667089
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667288
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667275
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667297
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667238
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667574
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459669
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766423
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7765594
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553222

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667304) is [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1F.
What is the InChIKey of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is RELFJWNZTOIDFT-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-12(19(24)22-15-6-3-13(11-21)4-7-15)26-18(23)10-14-5-8-17(25-2)16(20)9-14/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 356.35 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).