ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate

C20H21NO3 — CID 15314819

IUPACethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-13-18(16-11-7-4-8-12-16)21(19(17)22)14-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3
InChIKeyHICLJQVAYIBYIJ-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.34
Rot. Bonds5

About ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate

ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate (PubChem CID 15314819) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
PubChem CID15314819
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Nameethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CC(c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C20H21NO3/c1-2-24-20(23)17-13-18(16-11-7-4-8-12-16)21(19(17)22)14-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3
InChIKeyHICLJQVAYIBYIJ-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
CID 102276897
ethyl (4S,5S)-1-benzyl-2-methyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 70999194
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
ethyl 5-amino-1-benzyl-3,4-dihydro-2H-pyridine-4-carboxylate
CID 91161439
ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11889765
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236
ethyl 1-methyl-5-phenylpyrrolidine-2-carboxylate
CID 14031444
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (2S,3R)-1-benzyl-4-oxo-2-phenylpyrrolidine-3-carboxylate
CID 101118480

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate (CID 15314819) is ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate is CCOC(=O)C1CC(c2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate?
The InChIKey is HICLJQVAYIBYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-24-20(23)17-13-18(16-11-7-4-8-12-16)21(19(17)22)14-15-9-5-3-6-10-15/h3-12,17-18H,2,13-14H2,1H3.
What are the key properties of ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate?
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 15314819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).