[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

C16H15NO3 — CID 8851122

IUPAC[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(=O)[C@H](C)OC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C16H15NO3/c1-11(18)12(2)20-16(19)10-9-14-8-7-13-5-3-4-6-15(13)17-14/h3-10,12H,1-2H3/b10-9+/t12-/m0/s1
InChIKeyYQZLPERKDKKQMH-VMPCVLLUSA-N
MW269.30 g/mol
LogP2.77
Rot. Bonds4

About [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate

[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 8851122) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID8851122
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
SMILESCC(=O)[C@H](C)OC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C16H15NO3/c1-11(18)12(2)20-16(19)10-9-14-8-7-13-5-3-4-6-15(13)17-14/h3-10,12H,1-2H3/b10-9+/t12-/m0/s1
InChIKeyYQZLPERKDKKQMH-VMPCVLLUSA-N
XLogP2.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate (CID 8851122) is [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is CC(=O)[C@H](C)OC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is YQZLPERKDKKQMH-VMPCVLLUSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11(18)12(2)20-16(19)10-9-14-8-7-13-5-3-4-6-15(13)17-14/h3-10,12H,1-2H3/b10-9+/t12-/m0/s1.
What are the key properties of [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate?
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 269.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 8851122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).