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

C14H29NO4 — CID 10492657

IUPACethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate
SMILESCCOC(=O)C(CNCC(C)C)COOC(C)(C)C
InChIInChI=1S/C14H29NO4/c1-7-17-13(16)12(9-15-8-11(2)3)10-18-19-14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeyVVRZNZUBWPSSSO-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.16
Rot. Bonds9

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

ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate (PubChem CID 10492657) has the molecular formula C14H29NO4 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate
PubChem CID10492657
Molecular FormulaC14H29NO4
Molecular Weight275.39 g/mol
Exact Mass275.21
IUPAC Nameethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate
SMILESCCOC(=O)C(CNCC(C)C)COOC(C)(C)C
InChIInChI=1S/C14H29NO4/c1-7-17-13(16)12(9-15-8-11(2)3)10-18-19-14(4,5)6/h11-12,15H,7-10H2,1-6H3
InChIKeyVVRZNZUBWPSSSO-UHFFFAOYSA-N
XLogP2.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate?
The IUPAC name of ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate (CID 10492657) is ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate.
What is the SMILES notation for ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate?
The canonical SMILES for ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate is CCOC(=O)C(CNCC(C)C)COOC(C)(C)C.
What is the InChIKey of ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate?
The InChIKey is VVRZNZUBWPSSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO4/c1-7-17-13(16)12(9-15-8-11(2)3)10-18-19-14(4,5)6/h11-12,15H,7-10H2,1-6H3.
What are the key properties of ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate?
ethyl 2-(tert-butylperoxymethyl)-3-(2-methylpropylamino)propanoate has a molecular weight of 275.39 g/mol, XLogP of 2.16, 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-(2-methylpropylamino)propanoate is sourced from PubChem (CID 10492657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).