methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate

C21H21NO4 — CID 54410746

IUPACmethyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H](Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21NO4/c1-26-21(25)19-18(23)13-17(12-15-8-4-2-5-9-15)22(20(19)24)14-16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3/t17-,19?/m1/s1
InChIKeyVTYBFJARUKACCW-DUSLRRAJSA-N
MW351.40 g/mol
LogP2.39
Rot. Bonds5

About methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate

methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate (PubChem CID 54410746) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate
PubChem CID54410746
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate
SMILESCOC(=O)C1C(=O)C[C@@H](Cc2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H21NO4/c1-26-21(25)19-18(23)13-17(12-15-8-4-2-5-9-15)22(20(19)24)14-16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3/t17-,19?/m1/s1
InChIKeyVTYBFJARUKACCW-DUSLRRAJSA-N
XLogP2.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.39
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

1-Benzyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 13772099
1-Butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 4309781
methyl (1R,2S,3S,5S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10551946
8-Benzyl-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297830
methyl (2S,3S)-8-benzyl-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71456261
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
dimethyl (2S,6R)-4-oxo-2,6-diphenyl-1-prop-2-enylpiperidine-3,5-dicarboxylate
CID 24774528
Ethyl 1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 25162718
1-Tert-butyl 3-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 53420138
1-Cyclohexyl-6-oxo-2-phenyl-3-piperidinecarboxylic acid
CID 3500347
methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759882
ethyl (3S,4R)-1-benzyl-2-oxo-4-phenylpiperidine-3-carboxylate
CID 127051061

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate?
The IUPAC name of methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate (CID 54410746) is methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate.
What is the SMILES notation for methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate?
The canonical SMILES for methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate is COC(=O)C1C(=O)C[C@@H](Cc2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate?
The InChIKey is VTYBFJARUKACCW-DUSLRRAJSA-N. The full InChI is InChI=1S/C21H21NO4/c1-26-21(25)19-18(23)13-17(12-15-8-4-2-5-9-15)22(20(19)24)14-16-10-6-3-7-11-16/h2-11,17,19H,12-14H2,1H3/t17-,19?/m1/s1.
What are the key properties of methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate?
methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-1,6-dibenzyl-2,4-dioxopiperidine-3-carboxylate is sourced from PubChem (CID 54410746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).