(4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate

C14H25NO5 — CID 54500706

IUPAC(4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OC(C)(C)CCOOC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-7-9-15-11(16)12(17)19-14(5,6)8-10-18-20-13(2,3)4/h7H,1,8-10H2,2-6H3,(H,15,16)
InChIKeyYCFFFDJKCZLLPO-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.75
Rot. Bonds7

About (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate

(4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate (PubChem CID 54500706) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate.

Molecular Properties

Compound Name(4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate
PubChem CID54500706
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate
SMILESC=CCNC(=O)C(=O)OC(C)(C)CCOOC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-7-9-15-11(16)12(17)19-14(5,6)8-10-18-20-13(2,3)4/h7H,1,8-10H2,2-6H3,(H,15,16)
InChIKeyYCFFFDJKCZLLPO-UHFFFAOYSA-N
XLogP1.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Oxalic acid, monoamide, N-allyl-, pentyl ester
CID 6420267
Oxalic acid, monoamide, N-allyl-, isohexyl ester
CID 6420239
Oxalic acid, monoamide, N-allyl-, propyl ester
CID 6420266
Oxalic acid, monoamide, N-allyl-, isobutyl ester
CID 6420270
(4-Tert-butylperoxy-2-methylbutan-2-yl) 2-(butylamino)-2-oxoacetate
CID 53634603
[4-Methyl-4-[2-methyl-4-[2-oxo-2-(prop-2-enylamino)acetyl]oxypentan-2-yl]peroxypentan-2-yl] 2-oxo-2-(prop-2-enylamino)acetate
CID 53657020
[3-Methyl-3-[3-methyl-3-[2-(prop-2-enoylamino)acetyl]oxybutoxy]butyl] 2-(prop-2-enoylamino)acetate
CID 155418792
(3-Methoxy-3-methylbutyl) 2-(prop-2-enylamino)acetate
CID 106666090
Tert-butyl 2-oxo-2-(prop-2-enylamino)acetate
CID 117560518

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate?
The IUPAC name of (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate (CID 54500706) is (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate.
What is the SMILES notation for (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate?
The canonical SMILES for (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate is C=CCNC(=O)C(=O)OC(C)(C)CCOOC(C)(C)C.
What is the InChIKey of (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate?
The InChIKey is YCFFFDJKCZLLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-7-9-15-11(16)12(17)19-14(5,6)8-10-18-20-13(2,3)4/h7H,1,8-10H2,2-6H3,(H,15,16).
What are the key properties of (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate?
(4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate has a molecular weight of 287.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylperoxy-2-methylbutan-2-yl) 2-oxo-2-(prop-2-enylamino)acetate is sourced from PubChem (CID 54500706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).