tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate

C12H21NO5 — CID 89281797

IUPACtert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCOOC[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-16-17-8-9-6-7-10(14)13(9)11(15)18-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyRMLRYIBHFICEAM-VIFPVBQESA-N
MW259.30 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate

tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate (PubChem CID 89281797) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
PubChem CID89281797
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate
SMILESCCOOC[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-5-16-17-8-9-6-7-10(14)13(9)11(15)18-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyRMLRYIBHFICEAM-VIFPVBQESA-N
XLogP1.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl 2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate;propane
CID 143193370
tert-butyl 2-[(4-fluorophenoxy)methyl]-5-oxopyrrolidine-1-carboxylate
CID 54297030
tert-butyl (2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-oxopyrrolidine-1-carboxylate
CID 11762195
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl 2-(dodecylsulfanylmethyl)-5-oxopyrrolidine-1-carboxylate
CID 71116020
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (5R)-2-oxo-5-[2-(4-phenylphenyl)ethyl]pyrrolidine-1-carboxylate
CID 126684515
tert-butyl (2S)-2-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 150069068
tert-butyl (2S)-2-ethylsulfanylcarbonyl-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-formyl-5-oxopyrrolidine-1-carboxylate
CID 159383145
tert-butyl 2-[(4-bromo-2-chlorophenyl)methyl]-5-oxopyrrolidine-1-carboxylate
CID 118261018

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate (CID 89281797) is tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate is CCOOC[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate?
The InChIKey is RMLRYIBHFICEAM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5/c1-5-16-17-8-9-6-7-10(14)13(9)11(15)18-12(2,3)4/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(ethylperoxymethyl)-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 89281797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).