ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate

C16H21NO3 — CID 14666544

IUPACethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C16H21NO3/c1-3-20-15(19)16(2)12-17(10-9-14(16)18)11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyFHWVQKMCUWPKKK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.03
Rot. Bonds4

About ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate

ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate (PubChem CID 14666544) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate
PubChem CID14666544
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C16H21NO3/c1-3-20-15(19)16(2)12-17(10-9-14(16)18)11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
InChIKeyFHWVQKMCUWPKKK-UHFFFAOYSA-N
XLogP2.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate (CID 14666544) is ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate is CCOC(=O)C1(C)CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate?
The InChIKey is FHWVQKMCUWPKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-20-15(19)16(2)12-17(10-9-14(16)18)11-13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3.
What are the key properties of ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate?
ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-methyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 14666544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).