diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate

C20H27NO5 — CID 134349322

IUPACdiethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H27NO5/c1-5-25-18(23)20(19(24)26-6-2)16(14(3)4)12-17(22)21(20)13-15-10-8-7-9-11-15/h7-11,14,16H,5-6,12-13H2,1-4H3
InChIKeyCLPLBCLXVUSZOD-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.56
Rot. Bonds7

About diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate

diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate (PubChem CID 134349322) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
PubChem CID134349322
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namediethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(=O)N1Cc1ccccc1
InChIInChI=1S/C20H27NO5/c1-5-25-18(23)20(19(24)26-6-2)16(14(3)4)12-17(22)21(20)13-15-10-8-7-9-11-15/h7-11,14,16H,5-6,12-13H2,1-4H3
InChIKeyCLPLBCLXVUSZOD-UHFFFAOYSA-N
XLogP2.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate
CID 19822492
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
diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
CID 177394633
diethyl (3S)-3-benzoyl-1-(4-methylphenyl)-5-oxopyrrolidine-2,2-dicarboxylate
CID 162905315
diethyl 4-(benzylamino)-1,3-dimethyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 134230399
ethyl 1-benzyl-3-methyl-4-methylidenepiperidine-3-carboxylate
CID 135019118
diethyl 1-benzyl-3-methylidenepyrrolidine-2,2-dicarboxylate
CID 102257993
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 3-[benzoyl(methyl)amino]-1-benzylpyrrolidine-3-carboxylate
CID 22359901
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
diethyl 1,4-dimethyl-6-phenyl-5,6-dihydro-2H-azepine-7,7-dicarboxylate
CID 11439382

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate (CID 134349322) is diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(C(C)C)CC(=O)N1Cc1ccccc1.
What is the InChIKey of diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
The InChIKey is CLPLBCLXVUSZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-5-25-18(23)20(19(24)26-6-2)16(14(3)4)12-17(22)21(20)13-15-10-8-7-9-11-15/h7-11,14,16H,5-6,12-13H2,1-4H3.
What are the key properties of diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate?
diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-5-oxo-3-propan-2-ylpyrrolidine-2,2-dicarboxylate is sourced from PubChem (CID 134349322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).