[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate

C14H16BrNO3 — CID 8673311

IUPAC[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-3-4-5-13(17)19-10(2)14(18)16-12-8-6-11(15)7-9-12/h4-10H,3H2,1-2H3,(H,16,18)/b5-4+/t10-/m1/s1
InChIKeyNGIZKPCROSVMCP-ORAHPGNNSA-N
MW326.19 g/mol
LogP3.29
Rot. Bonds5

About [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate (PubChem CID 8673311) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
PubChem CID8673311
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
SMILESCC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-3-4-5-13(17)19-10(2)14(18)16-12-8-6-11(15)7-9-12/h4-10H,3H2,1-2H3,(H,16,18)/b5-4+/t10-/m1/s1
InChIKeyNGIZKPCROSVMCP-ORAHPGNNSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.29
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-(4-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486392
[1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 18274579
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 4187834
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
CID 9063294
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063239
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673249
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673374
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
CID 3277277
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 42963136
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868669

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate (CID 8673311) is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate.
What is the SMILES notation for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The canonical SMILES for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate is CC/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
The InChIKey is NGIZKPCROSVMCP-ORAHPGNNSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-3-4-5-13(17)19-10(2)14(18)16-12-8-6-11(15)7-9-12/h4-10H,3H2,1-2H3,(H,16,18)/b5-4+/t10-/m1/s1.
What are the key properties of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate?
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate has a molecular weight of 326.19 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate is sourced from PubChem (CID 8673311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).