diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate

C36H42N2O12 — CID 71669607

IUPACdiethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)N(C(=O)c2ccccc2)CC1=O.CCOC(=O)C1CCC(=O)C(C(=O)OCC)N1C(=O)c1ccccc1
InChIInChI=1S/2C18H21NO6/c1-3-24-17(22)13-10-14(18(23)25-4-2)19(11-15(13)20)16(21)12-8-6-5-7-9-12;1-3-24-17(22)13-10-11-14(20)15(18(23)25-4-2)19(13)16(21)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3;5-9,13,15H,3-4,10-11H2,1-2H3
InChIKeyMTXPOHQKJANMDT-UHFFFAOYSA-N
MW694.73 g/mol
LogP2.57
Rot. Bonds10

About diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate

diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate (PubChem CID 71669607) has the molecular formula C36H42N2O12 and a molecular weight of 694.73 g/mol. Its IUPAC name is diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
PubChem CID71669607
Molecular FormulaC36H42N2O12
Molecular Weight694.73 g/mol
Exact Mass694.27
IUPAC Namediethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
SMILESCCOC(=O)C1CC(C(=O)OCC)N(C(=O)c2ccccc2)CC1=O.CCOC(=O)C1CCC(=O)C(C(=O)OCC)N1C(=O)c1ccccc1
InChIInChI=1S/2C18H21NO6/c1-3-24-17(22)13-10-14(18(23)25-4-2)19(11-15(13)20)16(21)12-8-6-5-7-9-12;1-3-24-17(22)13-10-11-14(20)15(18(23)25-4-2)19(13)16(21)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3;5-9,13,15H,3-4,10-11H2,1-2H3
InChIKeyMTXPOHQKJANMDT-UHFFFAOYSA-N
XLogP2.57
TPSA179.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 118991717
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl (2S)-2-methyl-5-oxo-1-[(1R)-1-phenylethyl]piperidine-4-carboxylate
CID 91054590
ethyl 3-(1-benzoyl-3-oxopiperidin-2-yl)propanoate
CID 12778403
ethyl (4R)-3-benzoyl-2-sulfanylidene-1,3-thiazolidine-4-carboxylate
CID 15304696
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
ethyl (4R)-3-[(2R,4R)-3-benzoyl-2-phenyl-1,3-thiazolidine-4-carbonyl]-1,3-thiazolidine-4-carboxylate
CID 10575784

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate?
The IUPAC name of diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate (CID 71669607) is diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate.
What is the SMILES notation for diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate?
The canonical SMILES for diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate is CCOC(=O)C1CC(C(=O)OCC)N(C(=O)c2ccccc2)CC1=O.CCOC(=O)C1CCC(=O)C(C(=O)OCC)N1C(=O)c1ccccc1.
What is the InChIKey of diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate?
The InChIKey is MTXPOHQKJANMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H21NO6/c1-3-24-17(22)13-10-14(18(23)25-4-2)19(11-15(13)20)16(21)12-8-6-5-7-9-12;1-3-24-17(22)13-10-11-14(20)15(18(23)25-4-2)19(13)16(21)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3;5-9,13,15H,3-4,10-11H2,1-2H3.
What are the key properties of diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate?
diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate has a molecular weight of 694.73 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzoyl-3-oxopiperidine-2,6-dicarboxylate;diethyl 1-benzoyl-5-oxopiperidine-2,4-dicarboxylate is sourced from PubChem (CID 71669607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).