ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate

C14H27NO4 — CID 10540206

IUPACethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C(COOC(C)(C)C)CN1CCCC1
InChIInChI=1S/C14H27NO4/c1-5-17-13(16)12(10-15-8-6-7-9-15)11-18-19-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyJGSWXYQJCSRKRJ-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.01
Rot. Bonds7

About ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate

ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate (PubChem CID 10540206) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate
PubChem CID10540206
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C(COOC(C)(C)C)CN1CCCC1
InChIInChI=1S/C14H27NO4/c1-5-17-13(16)12(10-15-8-6-7-9-15)11-18-19-14(2,3)4/h12H,5-11H2,1-4H3
InChIKeyJGSWXYQJCSRKRJ-UHFFFAOYSA-N
XLogP2.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(tert-butylperoxymethyl)-3-piperidin-1-ylpropanoate
CID 11000688
Ethyl 2-Methyl-3-(pyrrolidin-1-yl)propanoate
CID 15635147
Tert-butyl 3-hydroxy-2,2-dimethyl-3-pyrrolidin-1-ylpropanoate
CID 67406014
Tert-butyl 2-formyl-3-pyrrolidin-1-ylpropanoate
CID 88431115
Tert-butyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
CID 166535265
Ethyl 3-(3-pyrrolidin-1-ylpropoxy)propanoate
CID 167302950
Ethyl 2-(tert-butylperoxymethyl)-3-(diethylamino)propanoate
CID 10492658
ethyl (2S)-2-methyl-3-pyrrolidin-1-ylpropanoate
CID 93624771
ethyl (2R)-2-methyl-3-pyrrolidin-1-ylpropanoate
CID 93624772
tert-butyl 3-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]propanoate
CID 166535604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate (CID 10540206) is ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate is CCOC(=O)C(COOC(C)(C)C)CN1CCCC1.
What is the InChIKey of ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate?
The InChIKey is JGSWXYQJCSRKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-5-17-13(16)12(10-15-8-6-7-9-15)11-18-19-14(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate?
ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate has a molecular weight of 273.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylperoxymethyl)-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 10540206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).