[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

C19H15FN2O3 — CID 8021309

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H15FN2O3/c1-13(19(24)22-17-7-3-5-15(11-17)12-21)25-18(23)9-8-14-4-2-6-16(20)10-14/h2-11,13H,1H3,(H,22,24)/b9-8+/t13-/m0/s1
InChIKeyPYAHTJVNBCKFJJ-XEHSLEBBSA-N
MW338.34 g/mol
LogP3.28
Rot. Bonds5

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 8021309) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID8021309
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C19H15FN2O3/c1-13(19(24)22-17-7-3-5-15(11-17)12-21)25-18(23)9-8-14-4-2-6-16(20)10-14/h2-11,13H,1H3,(H,22,24)/b9-8+/t13-/m0/s1
InChIKeyPYAHTJVNBCKFJJ-XEHSLEBBSA-N
XLogP3.28
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882769
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355507
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517458
[1-(3-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 46629689
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7779848
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724391
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020971
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7853061
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 40987317
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767053
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(3-fluorophenoxy)acetate
CID 8914655

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate (CID 8021309) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1cccc(F)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is PYAHTJVNBCKFJJ-XEHSLEBBSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-13(19(24)22-17-7-3-5-15(11-17)12-21)25-18(23)9-8-14-4-2-6-16(20)10-14/h2-11,13H,1H3,(H,22,24)/b9-8+/t13-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 338.34 g/mol, XLogP of 3.28, 5 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] (E)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8021309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).