[(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate

C15H17NO3 — CID 22973674

IUPAC[(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate
SMILESO=COC/C=C/c1ccc(N2CCC(=O)CC2)cc1
InChIInChI=1S/C15H17NO3/c17-12-19-11-1-2-13-3-5-14(6-4-13)16-9-7-15(18)8-10-16/h1-6,12H,7-11H2/b2-1+
InChIKeyNJAAJZWCKIAMJF-OWOJBTEDSA-N
MW259.31 g/mol
LogP2.04
Rot. Bonds5

About [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate

[(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate (PubChem CID 22973674) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate.

Molecular Properties

Compound Name[(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate
PubChem CID22973674
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name[(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate
SMILESO=COC/C=C/c1ccc(N2CCC(=O)CC2)cc1
InChIInChI=1S/C15H17NO3/c17-12-19-11-1-2-13-3-5-14(6-4-13)16-9-7-15(18)8-10-16/h1-6,12H,7-11H2/b2-1+
InChIKeyNJAAJZWCKIAMJF-OWOJBTEDSA-N
XLogP2.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate?
The IUPAC name of [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate (CID 22973674) is [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate.
What is the SMILES notation for [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate?
The canonical SMILES for [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate is O=COC/C=C/c1ccc(N2CCC(=O)CC2)cc1.
What is the InChIKey of [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate?
The InChIKey is NJAAJZWCKIAMJF-OWOJBTEDSA-N. The full InChI is InChI=1S/C15H17NO3/c17-12-19-11-1-2-13-3-5-14(6-4-13)16-9-7-15(18)8-10-16/h1-6,12H,7-11H2/b2-1+.
What are the key properties of [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate?
[(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate has a molecular weight of 259.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-(4-oxopiperidin-1-yl)phenyl]prop-2-enyl] formate is sourced from PubChem (CID 22973674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).