1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate

C13H21NO5 — CID 54532697

IUPAC1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C)CC(C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-8-7-13(5,10(16)18-6)14(9(8)15)11(17)19-12(2,3)4/h8H,7H2,1-6H3
InChIKeyYXQCNZFGZXHSAI-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.72
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 54532697) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID54532697
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C)CC(C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO5/c1-8-7-13(5,10(16)18-6)14(9(8)15)11(17)19-12(2,3)4/h8H,7H2,1-6H3
InChIKeyYXQCNZFGZXHSAI-UHFFFAOYSA-N
XLogP1.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 54532697) is 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)C1(C)CC(C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is YXQCNZFGZXHSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-8-7-13(5,10(16)18-6)14(9(8)15)11(17)19-12(2,3)4/h8H,7H2,1-6H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 271.31 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 2,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54532697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).