[(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate

C15H18ClNO3 — CID 10732670

IUPAC[(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate
SMILESCC(=O)OC/C=C\CN(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C15H18ClNO3/c1-13(18)20-10-6-5-9-17(15(19)11-16)12-14-7-3-2-4-8-14/h2-8H,9-12H2,1H3/b6-5-
InChIKeyLYQKWGIWDPCVBT-WAYWQWQTSA-N
MW295.77 g/mol
LogP2.37
Rot. Bonds7

About [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate

[(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate (PubChem CID 10732670) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate
PubChem CID10732670
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name[(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate
SMILESCC(=O)OC/C=C\CN(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C15H18ClNO3/c1-13(18)20-10-6-5-9-17(15(19)11-16)12-14-7-3-2-4-8-14/h2-8H,9-12H2,1H3/b6-5-
InChIKeyLYQKWGIWDPCVBT-WAYWQWQTSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate?
The IUPAC name of [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate (CID 10732670) is [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate?
The canonical SMILES for [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate is CC(=O)OC/C=C\CN(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate?
The InChIKey is LYQKWGIWDPCVBT-WAYWQWQTSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-13(18)20-10-6-5-9-17(15(19)11-16)12-14-7-3-2-4-8-14/h2-8H,9-12H2,1H3/b6-5-.
What are the key properties of [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate?
[(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate has a molecular weight of 295.77 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[benzyl-(2-chloroacetyl)amino]but-2-enyl] acetate is sourced from PubChem (CID 10732670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).