methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate

C19H17NO3 — CID 134945024

IUPACmethyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C/C(=C\c2ccccc2)C(=O)N1
InChIInChI=1S/C19H17NO3/c1-23-18(22)19(16-10-6-3-7-11-16)13-15(17(21)20-19)12-14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,20,21)/b15-12+/t19-/m1/s1
InChIKeyWTJIRWDORMRUCJ-LBKOFNPBSA-N
MW307.35 g/mol
LogP2.66
Rot. Bonds3

About methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate

methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate (PubChem CID 134945024) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate
PubChem CID134945024
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Namemethyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C/C(=C\c2ccccc2)C(=O)N1
InChIInChI=1S/C19H17NO3/c1-23-18(22)19(16-10-6-3-7-11-16)13-15(17(21)20-19)12-14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,20,21)/b15-12+/t19-/m1/s1
InChIKeyWTJIRWDORMRUCJ-LBKOFNPBSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-benzamido-2-phenylcyclopropane-1-carboxylate
CID 13045392
Methyl 5-oxo-2-phenylpyrrolidine-2-carboxylate
CID 75525946
Methyl 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
Methyl 1-(2',4'-difluoro-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522456
N-Benzoyl-alpha-methyl-L-phenylalanine
CID 10379086
(2R)-2-benzamido-2-methyl-3-phenylpropanoic acid
CID 11196833
Ethyl 2-benzamido-2,5-diphenylpentanoate
CID 58591913
benzyl (2R,3R)-4-methylidene-2-(2-methylpropyl)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 139181756
2-Benzamido-2-phenyloctanedioic acid
CID 166440904
methyl (2S)-({3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]propanoyl}amino)(phenyl)acetate
CID 45172414
methyl (E,2R)-2-benzamido-2-benzyl-4-fluoro-4-tributylstannylbut-3-enoate
CID 177398450
ethyl (2S,3R)-2-(2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 121433091

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate (CID 134945024) is methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate is COC(=O)[C@]1(c2ccccc2)C/C(=C\c2ccccc2)C(=O)N1.
What is the InChIKey of methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate?
The InChIKey is WTJIRWDORMRUCJ-LBKOFNPBSA-N. The full InChI is InChI=1S/C19H17NO3/c1-23-18(22)19(16-10-6-3-7-11-16)13-15(17(21)20-19)12-14-8-4-2-5-9-14/h2-12H,13H2,1H3,(H,20,21)/b15-12+/t19-/m1/s1.
What are the key properties of methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate?
methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134945024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).