[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

C20H18F2N2O4 — CID 8578301

IUPAC[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H18F2N2O4/c1-13(20(27)24-19-15(21)8-5-9-16(19)22)28-18(26)12-23-17(25)11-10-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,23,25)(H,24,27)/b11-10+/t13-/m1/s1
InChIKeyJHFJUMUQULAYAV-OCHBPSSRSA-N
MW388.37 g/mol
LogP2.66
Rot. Bonds7

About [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 8578301) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID8578301
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C20H18F2N2O4/c1-13(20(27)24-19-15(21)8-5-9-16(19)22)28-18(26)12-23-17(25)11-10-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,23,25)(H,24,27)/b11-10+/t13-/m1/s1
InChIKeyJHFJUMUQULAYAV-OCHBPSSRSA-N
XLogP2.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991718
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578317
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578348
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991532
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061418
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936764
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8958308
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methyl-2-phenylpentanoate
CID 46622818
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416666
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2-propoxyphenoxy)acetate
CID 8850905
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826915

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 8578301) is [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is C[C@@H](OC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is JHFJUMUQULAYAV-OCHBPSSRSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c1-13(20(27)24-19-15(21)8-5-9-16(19)22)28-18(26)12-23-17(25)11-10-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,23,25)(H,24,27)/b11-10+/t13-/m1/s1.
What are the key properties of [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 388.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 8578301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).