methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate

C16H18N2O4 — CID 11808814

IUPACmethyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C/C(=C\N(C)C)C(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-17(2)10-12-9-13(16(21)22-3)18(15(12)20)14(19)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3/b12-10+/t13-/m0/s1
InChIKeyGJHFFDNIKOQLDO-XSNHNAGMSA-N
MW302.33 g/mol
LogP1.05
Rot. Bonds3

About methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate

methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate (PubChem CID 11808814) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate
PubChem CID11808814
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Namemethyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C/C(=C\N(C)C)C(=O)N1C(=O)c1ccccc1
InChIInChI=1S/C16H18N2O4/c1-17(2)10-12-9-13(16(21)22-3)18(15(12)20)14(19)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3/b12-10+/t13-/m0/s1
InChIKeyGJHFFDNIKOQLDO-XSNHNAGMSA-N
XLogP1.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(dimethylaminomethylidene)-1-(2-iodobenzoyl)-5-oxopyrrolidine-2-carboxylate
CID 68721447
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
1-O-tert-butyl 2-O-methyl (2S,3S,4E)-3-deuterio-4-(dimethylaminomethylidene)-5-oxopyrrolidine-1,2-dicarboxylate
CID 11702142
methyl (2R)-1-(4-methoxycarbonylbenzoyl)-2,3-dihydroindole-2-carboxylate
CID 95593895
methyl (4S)-1-benzoyl-3-[(E)-but-2-enoyl]-2-oxoimidazolidine-4-carboxylate
CID 11012537
dimethyl (2R,4S)-1-benzoyl-5-oxopiperidine-2,4-dicarboxylate
CID 95731671
methyl (2S,4S)-1-benzoyl-4-fluoropyrrolidine-2-carboxylate
CID 54485156
methyl 4-amino-1-benzoylpyrrolidine-2-carboxylate;hydrochloride
CID 75088456
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
6-O-ethyl 2-O-methyl 1-benzoyl-5-hydroxy-3,4-dihydro-2H-pyridine-2,6-dicarboxylate
CID 169410017
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
methyl (2S)-1-benzoyl-1-azaspiro[4.6]undecane-2-carboxylate
CID 102141683

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate (CID 11808814) is methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1C/C(=C\N(C)C)C(=O)N1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is GJHFFDNIKOQLDO-XSNHNAGMSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-17(2)10-12-9-13(16(21)22-3)18(15(12)20)14(19)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3/b12-10+/t13-/m0/s1.
What are the key properties of methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate?
methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-1-benzoyl-4-(dimethylaminomethylidene)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11808814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).