methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate

C17H21NO3 — CID 134945040

IUPACmethyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate
SMILESCCCC[C@@]1(C(=O)OC)C/C(=C\c2ccccc2)C(=O)N1
InChIInChI=1S/C17H21NO3/c1-3-4-10-17(16(20)21-2)12-14(15(19)18-17)11-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,19)/b14-11+/t17-/m0/s1
InChIKeyOITNVZOAZVXUNJ-WKOYGUFESA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds5

About methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate

methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 134945040) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate
PubChem CID134945040
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate
SMILESCCCC[C@@]1(C(=O)OC)C/C(=C\c2ccccc2)C(=O)N1
InChIInChI=1S/C17H21NO3/c1-3-4-10-17(16(20)21-2)12-14(15(19)18-17)11-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,19)/b14-11+/t17-/m0/s1
InChIKeyOITNVZOAZVXUNJ-WKOYGUFESA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
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 (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate
CID 134945023
methyl (5E)-5-benzylidene-4-methoxy-2-oxopyrrole-3-carboxylate
CID 12619210
(3Z)-3-benzylidene-5,5-bis(but-3-en-2-yl)pyrrolidin-2-one
CID 102283532
1-[(3E,4E)-1-acetyl-3,4-dibenzylidenecyclopentyl]ethanone
CID 71770734
diethyl (3Z,4E)-3-benzylidene-4-(1-deuterioethylidene)cyclopentane-1,1-dicarboxylate
CID 46210382
dimethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 11289206
3,5-dibenzylidene-1-butylpiperidin-4-one
CID 54431976
diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
methyl (1R,2E)-2-benzylidene-1-(4-bromophenyl)cyclopropane-1-carboxylate
CID 102295275
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852
methyl (1R,4Z)-3-methylidene-1-phenyl-4-(triethylsilylmethylidene)cyclopentane-1-carboxylate
CID 101130874

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate (CID 134945040) is methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate is CCCC[C@@]1(C(=O)OC)C/C(=C\c2ccccc2)C(=O)N1.
What is the InChIKey of methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OITNVZOAZVXUNJ-WKOYGUFESA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-4-10-17(16(20)21-2)12-14(15(19)18-17)11-13-8-6-5-7-9-13/h5-9,11H,3-4,10,12H2,1-2H3,(H,18,19)/b14-11+/t17-/m0/s1.
What are the key properties of methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 134945040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).