ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate

C17H21NO4 — CID 118991717

IUPACethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2ccccc2)C(C)(C)CC1=O
InChIInChI=1S/C17H21NO4/c1-4-22-16(21)13-11-18(17(2,3)10-14(13)19)15(20)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyDLYXRNOHQQDJEZ-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.06
Rot. Bonds3

About ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate

ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate (PubChem CID 118991717) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
PubChem CID118991717
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1CN(C(=O)c2ccccc2)C(C)(C)CC1=O
InChIInChI=1S/C17H21NO4/c1-4-22-16(21)13-11-18(17(2,3)10-14(13)19)15(20)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyDLYXRNOHQQDJEZ-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.06
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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Related Compounds

ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate
CID 170366692
diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 71669607
ethyl (3R,5R)-1-methyl-4-oxo-5-phenylpiperidine-3-carboxylate
CID 92859017
ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate
CID 83855347
diethyl (1R,3S,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336362
diethyl (1S,3R,4S)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7336364
ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
ethyl 4-benzoylpiperazine-2-carboxylate
CID 18412087
ethyl (3R,4R)-8-benzoyl-3-hydroxy-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 118738486
ethyl 1-methyl-4-oxopiperidine-3-carboxylate chloride
CID 53313902

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate (CID 118991717) is ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate is CCOC(=O)C1CN(C(=O)c2ccccc2)C(C)(C)CC1=O.
What is the InChIKey of ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate?
The InChIKey is DLYXRNOHQQDJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-4-22-16(21)13-11-18(17(2,3)10-14(13)19)15(20)12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3.
What are the key properties of ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate?
ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate is sourced from PubChem (CID 118991717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).