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

C14H22INO5 — CID 68992552

IUPAC2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCC1(C(=O)OC(C)(C)C)CC(C)(C)C(=O)N1C(=O)OI
InChIInChI=1S/C14H22INO5/c1-7-14(10(18)20-12(2,3)4)8-13(5,6)9(17)16(14)11(19)21-15/h7-8H2,1-6H3
InChIKeyGLPUWPVGCWXTLB-UHFFFAOYSA-N
MW411.24 g/mol
LogP3.22
Rot. Bonds2

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

2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 68992552) has the molecular formula C14H22INO5 and a molecular weight of 411.24 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID68992552
Molecular FormulaC14H22INO5
Molecular Weight411.24 g/mol
Exact Mass411.05
IUPAC Name2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCCC1(C(=O)OC(C)(C)C)CC(C)(C)C(=O)N1C(=O)OI
InChIInChI=1S/C14H22INO5/c1-7-14(10(18)20-12(2,3)4)8-13(5,6)9(17)16(14)11(19)21-15/h7-8H2,1-6H3
InChIKeyGLPUWPVGCWXTLB-UHFFFAOYSA-N
XLogP3.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 68992552) is 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate is CCC1(C(=O)OC(C)(C)C)CC(C)(C)C(=O)N1C(=O)OI.
What is the InChIKey of 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is GLPUWPVGCWXTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22INO5/c1-7-14(10(18)20-12(2,3)4)8-13(5,6)9(17)16(14)11(19)21-15/h7-8H2,1-6H3.
What are the key properties of 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate?
2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 411.24 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-iodo 2-ethyl-4,4-dimethyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 68992552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).