[(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate

C14H17NO3 — CID 135039558

IUPAC[(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate
SMILESCC(=O)O/C(C(C)=O)=C(/C)NCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-10(14(11(2)16)18-12(3)17)15-9-13-7-5-4-6-8-13/h4-8,15H,9H2,1-3H3/b14-10-
InChIKeyGMBHIBSCFXPBJG-UVTDQMKNSA-N
MW247.29 g/mol
LogP2.16
Rot. Bonds5

About [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate

[(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate (PubChem CID 135039558) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate
PubChem CID135039558
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate
SMILESCC(=O)O/C(C(C)=O)=C(/C)NCc1ccccc1
InChIInChI=1S/C14H17NO3/c1-10(14(11(2)16)18-12(3)17)15-9-13-7-5-4-6-8-13/h4-8,15H,9H2,1-3H3/b14-10-
InChIKeyGMBHIBSCFXPBJG-UVTDQMKNSA-N
XLogP2.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate?
The IUPAC name of [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate (CID 135039558) is [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate.
What is the SMILES notation for [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate?
The canonical SMILES for [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate is CC(=O)O/C(C(C)=O)=C(/C)NCc1ccccc1.
What is the InChIKey of [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate?
The InChIKey is GMBHIBSCFXPBJG-UVTDQMKNSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(14(11(2)16)18-12(3)17)15-9-13-7-5-4-6-8-13/h4-8,15H,9H2,1-3H3/b14-10-.
What are the key properties of [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate?
[(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate has a molecular weight of 247.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(benzylamino)-4-oxopent-2-en-3-yl] acetate is sourced from PubChem (CID 135039558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).