1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate

C16H19NO5 — CID 90082219

IUPAC1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-16(2)9-12(18)13(14(19)21-3)17(16)15(20)22-10-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3
InChIKeyFLGOBBVERUFEIM-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.92
Rot. Bonds3

About 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 90082219) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
PubChem CID90082219
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO5/c1-16(2)9-12(18)13(14(19)21-3)17(16)15(20)22-10-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3
InChIKeyFLGOBBVERUFEIM-UHFFFAOYSA-N
XLogP1.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl 4-(dimethylaminomethylidene)-5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 123600431
8-O-benzyl 2-O-methyl (1R,5R)-3-oxo-8-azabicyclo[3.2.1]oct-6-ene-2,8-dicarboxylate
CID 11381482
1-O-benzyl 2-O-methyl 3-oxo-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 162782371
4-O-benzyl 3-O-methyl 1,8-dioxa-4-azaspiro[4.5]decane-3,4-dicarboxylate
CID 67387283
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 131865074
1-O-benzyl 3-O-methyl 2-oxopiperidine-1,3-dicarboxylate
CID 54081936
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate (CID 90082219) is 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate is COC(=O)C1C(=O)CC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is FLGOBBVERUFEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-16(2)9-12(18)13(14(19)21-3)17(16)15(20)22-10-11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3.
What are the key properties of 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90082219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).