tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate

C11H18INO3 — CID 130003338

IUPACtert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
SMILESCC1CC(CI)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H18INO3/c1-7-5-8(6-12)13(9(7)14)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyVJGOCSVFQOTZQO-UHFFFAOYSA-N
MW339.17 g/mol
LogP2.59
Rot. Bonds1

About tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate

tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate (PubChem CID 130003338) has the molecular formula C11H18INO3 and a molecular weight of 339.17 g/mol. Its IUPAC name is tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
PubChem CID130003338
Molecular FormulaC11H18INO3
Molecular Weight339.17 g/mol
Exact Mass339.03
IUPAC Nametert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
SMILESCC1CC(CI)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C11H18INO3/c1-7-5-8(6-12)13(9(7)14)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyVJGOCSVFQOTZQO-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate (CID 130003338) is tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate is CC1CC(CI)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate?
The InChIKey is VJGOCSVFQOTZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO3/c1-7-5-8(6-12)13(9(7)14)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate?
tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate has a molecular weight of 339.17 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 130003338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).