[(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate

C17H21NO4 — CID 102313671

IUPAC[(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate
SMILESCCOC(=O)/C=C(\OC(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)13-15(14-9-5-3-6-10-14)22-17(20)18-11-7-4-8-12-18/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3/b15-13-
InChIKeyYUEHJEGHHISJPZ-SQFISAMPSA-N
MW303.36 g/mol
LogP3.21
Rot. Bonds4

About [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate

[(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate (PubChem CID 102313671) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate
PubChem CID102313671
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate
SMILESCCOC(=O)/C=C(\OC(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-16(19)13-15(14-9-5-3-6-10-14)22-17(20)18-11-7-4-8-12-18/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3/b15-13-
InChIKeyYUEHJEGHHISJPZ-SQFISAMPSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
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)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate?
The IUPAC name of [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate (CID 102313671) is [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate.
What is the SMILES notation for [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate?
The canonical SMILES for [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate is CCOC(=O)/C=C(\OC(=O)N1CCCCC1)c1ccccc1.
What is the InChIKey of [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate?
The InChIKey is YUEHJEGHHISJPZ-SQFISAMPSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-16(19)13-15(14-9-5-3-6-10-14)22-17(20)18-11-7-4-8-12-18/h3,5-6,9-10,13H,2,4,7-8,11-12H2,1H3/b15-13-.
What are the key properties of [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate?
[(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate is sourced from PubChem (CID 102313671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).