diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate

C17H21NO5 — CID 54527623

IUPACdiethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C17H21NO5/c1-3-22-15(20)17(16(21)23-4-2)10-11-18(14(19)12-17)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyYUFNQWIKZYYRBQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.93
Rot. Bonds5

About diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate

diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate (PubChem CID 54527623) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate
PubChem CID54527623
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namediethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C17H21NO5/c1-3-22-15(20)17(16(21)23-4-2)10-11-18(14(19)12-17)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
InChIKeyYUFNQWIKZYYRBQ-UHFFFAOYSA-N
XLogP1.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate?
The IUPAC name of diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate (CID 54527623) is diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate?
The canonical SMILES for diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCN(c2ccccc2)C(=O)C1.
What is the InChIKey of diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate?
The InChIKey is YUFNQWIKZYYRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-22-15(20)17(16(21)23-4-2)10-11-18(14(19)12-17)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate?
diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oxo-1-phenylpiperidine-4,4-dicarboxylate is sourced from PubChem (CID 54527623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).