[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate

C19H19NO3 — CID 7698882

IUPAC[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C19H19NO3/c1-3-9-18(21)23-14(2)19(22)20-17-13-8-7-12-16(17)15-10-5-4-6-11-15/h3-14H,1-2H3,(H,20,22)/b9-3+/t14-/m1/s1
InChIKeyWVPOXPVBMMDQLU-WVRVXFOWSA-N
MW309.37 g/mol
LogP3.80
Rot. Bonds5

About [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate (PubChem CID 7698882) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
PubChem CID7698882
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate
SMILESC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C19H19NO3/c1-3-9-18(21)23-14(2)19(22)20-17-13-8-7-12-16(17)15-10-5-4-6-11-15/h3-14H,1-2H3,(H,20,22)/b9-3+/t14-/m1/s1
InChIKeyWVPOXPVBMMDQLU-WVRVXFOWSA-N
XLogP3.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852989
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7882775
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7860940
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953179
[1-oxo-1-(2-phenylanilino)propan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 18273405
[1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 42979297
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 4-hydroxybenzoate
CID 2624833
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-phenoxyacetate
CID 7980293
[1-oxo-1-(2-phenylanilino)propan-2-yl] cyclobutanecarboxylate
CID 42900719
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-benzamidobutanoate
CID 46819587
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 3-phenoxypropanoate
CID 7841449
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-methylthiophene-2-carboxylate
CID 7859553

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate (CID 7698882) is [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate is C/C=C/C(=O)O[C@H](C)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate?
The InChIKey is WVPOXPVBMMDQLU-WVRVXFOWSA-N. The full InChI is InChI=1S/C19H19NO3/c1-3-9-18(21)23-14(2)19(22)20-17-13-8-7-12-16(17)15-10-5-4-6-11-15/h3-14H,1-2H3,(H,20,22)/b9-3+/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate?
[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate has a molecular weight of 309.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] (E)-but-2-enoate is sourced from PubChem (CID 7698882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).