[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate

C16H21NO3 — CID 9063239

IUPAC[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C16H21NO3/c1-5-6-7-15(18)20-13(4)16(19)17-14-9-8-11(2)10-12(14)3/h6-10,13H,5H2,1-4H3,(H,17,19)/b7-6+/t13-/m0/s1
InChIKeyGQXPUXSHNGWPQQ-YBJDMEARSA-N
MW275.35 g/mol
LogP3.14
Rot. Bonds5

About [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate (PubChem CID 9063239) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
PubChem CID9063239
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C16H21NO3/c1-5-6-7-15(18)20-13(4)16(19)17-14-9-8-11(2)10-12(14)3/h6-10,13H,5H2,1-4H3,(H,17,19)/b7-6+/t13-/m0/s1
InChIKeyGQXPUXSHNGWPQQ-YBJDMEARSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.14
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

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5101559
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673249
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-naphthalen-1-ylprop-2-enoate
CID 5083555
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8957024
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063301
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 9384897
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46623560
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549258
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673374

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The IUPAC name of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate (CID 9063239) is [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate.
What is the SMILES notation for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The canonical SMILES for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate is CC/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The InChIKey is GQXPUXSHNGWPQQ-YBJDMEARSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-6-7-15(18)20-13(4)16(19)17-14-9-8-11(2)10-12(14)3/h6-10,13H,5H2,1-4H3,(H,17,19)/b7-6+/t13-/m0/s1.
What are the key properties of [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate has a molecular weight of 275.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate is sourced from PubChem (CID 9063239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).