tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate

C13H25NO4 — CID 89285001

IUPACtert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate
SMILESCOOCCC1(C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-12(2,3)18-11(15)14-9-6-7-13(14,4)8-10-17-16-5/h6-10H2,1-5H3
InChIKeyIAVJMHXHQMDWRT-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate

tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate (PubChem CID 89285001) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate
PubChem CID89285001
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate
SMILESCOOCCC1(C)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-12(2,3)18-11(15)14-9-6-7-13(14,4)8-10-17-16-5/h6-10H2,1-5H3
InChIKeyIAVJMHXHQMDWRT-UHFFFAOYSA-N
XLogP2.74
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate (CID 89285001) is tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate is COOCCC1(C)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is IAVJMHXHQMDWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-12(2,3)18-11(15)14-9-6-7-13(14,4)8-10-17-16-5/h6-10H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(2-methylperoxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 89285001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).