ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate

C13H27NO4 — CID 10706545

IUPACethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate
SMILESCCCNCC(COOC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO4/c1-6-8-14-9-11(12(15)16-7-2)10-17-18-13(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyKWDWHDKWHRKXKO-UHFFFAOYSA-N
MW261.36 g/mol
LogP1.91
Rot. Bonds9

About ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate

ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate (PubChem CID 10706545) has the molecular formula C13H27NO4 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate
PubChem CID10706545
Molecular FormulaC13H27NO4
Molecular Weight261.36 g/mol
Exact Mass261.19
IUPAC Nameethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate
SMILESCCCNCC(COOC(C)(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO4/c1-6-8-14-9-11(12(15)16-7-2)10-17-18-13(3,4)5/h11,14H,6-10H2,1-5H3
InChIKeyKWDWHDKWHRKXKO-UHFFFAOYSA-N
XLogP1.91
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate?
The IUPAC name of ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate (CID 10706545) is ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate.
What is the SMILES notation for ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate?
The canonical SMILES for ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate is CCCNCC(COOC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate?
The InChIKey is KWDWHDKWHRKXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4/c1-6-8-14-9-11(12(15)16-7-2)10-17-18-13(3,4)5/h11,14H,6-10H2,1-5H3.
What are the key properties of ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate?
ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate has a molecular weight of 261.36 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylperoxymethyl)-3-(propylamino)propanoate is sourced from PubChem (CID 10706545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).