diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate

C24H28N2O5 — CID 177394633

IUPACdiethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N(Cc2ccccc2)CC1Nc1ccccc1
InChIInChI=1S/C24H28N2O5/c1-3-30-22(28)24(23(29)31-4-2)15-21(27)26(16-18-11-7-5-8-12-18)17-20(24)25-19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3
InChIKeyBQKYTGYNTBMUSP-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.01
Rot. Bonds8

About diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate

diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate (PubChem CID 177394633) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
PubChem CID177394633
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namediethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N(Cc2ccccc2)CC1Nc1ccccc1
InChIInChI=1S/C24H28N2O5/c1-3-30-22(28)24(23(29)31-4-2)15-21(27)26(16-18-11-7-5-8-12-18)17-20(24)25-19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3
InChIKeyBQKYTGYNTBMUSP-UHFFFAOYSA-N
XLogP3.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885570
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 1-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoyl]piperidine-4-carboxylate
CID 108876410
N-[4-[(1-benzyl-5-oxopyrrolidin-3-yl)carbamoylamino]phenyl]acetamide
CID 108876378
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403
4-benzyl-N-(1-benzyl-5-oxopyrrolidin-3-yl)piperazine-1-carboxamide
CID 108876487
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404466
1-(4-acetylphenyl)-3-(1-benzyl-5-oxopyrrolidin-3-yl)urea
CID 108876474
diethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1,1-dicarboxylate
CID 10946695

Frequently Asked Questions

What is the IUPAC name of diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate?
The IUPAC name of diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate (CID 177394633) is diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate.
What is the SMILES notation for diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate?
The canonical SMILES for diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)N(Cc2ccccc2)CC1Nc1ccccc1.
What is the InChIKey of diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate?
The InChIKey is BQKYTGYNTBMUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-30-22(28)24(23(29)31-4-2)15-21(27)26(16-18-11-7-5-8-12-18)17-20(24)25-19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3.
What are the key properties of diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate?
diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate has a molecular weight of 424.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate is sourced from PubChem (CID 177394633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).