methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate

C20H25NO3 — CID 134945023

IUPACmethyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C/C(=C\C2CCCCC2)C(=O)N1
InChIInChI=1S/C20H25NO3/c1-24-19(23)20(13-16-10-6-3-7-11-16)14-17(18(22)21-20)12-15-8-4-2-5-9-15/h3,6-7,10-12,15H,2,4-5,8-9,13-14H2,1H3,(H,21,22)/b17-12+/t20-/m0/s1
InChIKeyIBWUFOZRZFLXNV-KZFLWGQDSA-N
MW327.42 g/mol
LogP3.17
Rot. Bonds4

About methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate

methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate (PubChem CID 134945023) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate
PubChem CID134945023
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C/C(=C\C2CCCCC2)C(=O)N1
InChIInChI=1S/C20H25NO3/c1-24-19(23)20(13-16-10-6-3-7-11-16)14-17(18(22)21-20)12-15-8-4-2-5-9-15/h3,6-7,10-12,15H,2,4-5,8-9,13-14H2,1H3,(H,21,22)/b17-12+/t20-/m0/s1
InChIKeyIBWUFOZRZFLXNV-KZFLWGQDSA-N
XLogP3.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.17
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 (2R,4R)-2,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15541932
methyl (2S,4E)-4-benzylidene-2-butyl-5-oxopyrrolidine-2-carboxylate
CID 134945040
methyl 1-cyclohexyl-2-oxo-3-(2-phenylethyl)azetidine-3-carboxylate
CID 25180548
methyl (5Z)-2-benzyl-4-ethenyl-6-oxo-5-(trimethylsilylmethylidene)-1H-pyridine-2-carboxylate
CID 102158085
(2S)-2-benzyl-4-oxoazetidine-2-carboxylic acid
CID 10536224
cyclohexyl 2-phenylacetate;methyl 2-phenylacetate
CID 5314269
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
methyl 3-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 69106450
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
methyl (4R)-2-[(4-bromophenyl)methyl]-4-phenylpyrrolidine-2-carboxylate
CID 71119843
benzyl carbamate;cyclohexanecarbaldehyde
CID 142103337
methyl (E)-3-cyclohexyl-2-[(phenylmethoxyamino)methyl]prop-2-enoate
CID 139261982

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate (CID 134945023) is methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1(Cc2ccccc2)C/C(=C\C2CCCCC2)C(=O)N1.
What is the InChIKey of methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IBWUFOZRZFLXNV-KZFLWGQDSA-N. The full InChI is InChI=1S/C20H25NO3/c1-24-19(23)20(13-16-10-6-3-7-11-16)14-17(18(22)21-20)12-15-8-4-2-5-9-15/h3,6-7,10-12,15H,2,4-5,8-9,13-14H2,1H3,(H,21,22)/b17-12+/t20-/m0/s1.
What are the key properties of methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-2-benzyl-4-(cyclohexylmethylidene)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 134945023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).