1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate

C19H24N2O5 — CID 123600431

IUPAC1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(=O)C(=CN(C)C)C(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N2O5/c1-19(2)14(11-20(3)4)16(22)15(17(23)25-5)21(19)18(24)26-12-13-9-7-6-8-10-13/h6-11,15H,12H2,1-5H3
InChIKeyAYQKHEYCFSYSGV-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.97
Rot. Bonds4

About 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 123600431) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
PubChem CID123600431
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(=O)C(=CN(C)C)C(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N2O5/c1-19(2)14(11-20(3)4)16(22)15(17(23)25-5)21(19)18(24)26-12-13-9-7-6-8-10-13/h6-11,15H,12H2,1-5H3
InChIKeyAYQKHEYCFSYSGV-UHFFFAOYSA-N
XLogP1.97
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 90082219
benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10830674
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (4E)-4-(dimethylaminomethylidene)-3-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 162361679
1-O-benzyl 2-O-methyl 3-oxo-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 162782371
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570
1-O-benzyl 2-O-methyl (2S,3R)-3-[(dimethylamino)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793325

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate (CID 123600431) is 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate is COC(=O)C1C(=O)C(=CN(C)C)C(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is AYQKHEYCFSYSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-19(2)14(11-20(3)4)16(22)15(17(23)25-5)21(19)18(24)26-12-13-9-7-6-8-10-13/h6-11,15H,12H2,1-5H3.
What are the key properties of 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123600431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).