tert-butyl N-acetyl-N-ethylcarbamoperoxoate

C9H17NO4 — CID 87996364

IUPACtert-butyl N-acetyl-N-ethylcarbamoperoxoate
SMILESCCN(C(C)=O)C(=O)OOC(C)(C)C
InChIInChI=1S/C9H17NO4/c1-6-10(7(2)11)8(12)13-14-9(3,4)5/h6H2,1-5H3
InChIKeyYPZZIYDJZCQEAK-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.72
Rot. Bonds2

About tert-butyl N-acetyl-N-ethylcarbamoperoxoate

tert-butyl N-acetyl-N-ethylcarbamoperoxoate (PubChem CID 87996364) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is tert-butyl N-acetyl-N-ethylcarbamoperoxoate.

Molecular Properties

Compound Nametert-butyl N-acetyl-N-ethylcarbamoperoxoate
PubChem CID87996364
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Nametert-butyl N-acetyl-N-ethylcarbamoperoxoate
SMILESCCN(C(C)=O)C(=O)OOC(C)(C)C
InChIInChI=1S/C9H17NO4/c1-6-10(7(2)11)8(12)13-14-9(3,4)5/h6H2,1-5H3
InChIKeyYPZZIYDJZCQEAK-UHFFFAOYSA-N
XLogP1.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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tert-butyl ethaneperoxoate;hexane
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CID 102504772
CID 102504772
tert-butyl N-[2-(dimethylamino)acetyl]-N-ethylcarbamate
CID 173318697
N-[1,2-bis[acetyl(ethyl)amino]-2-silylethenyl]-N-ethylacetamide
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tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
(2-methylpropan-2-yl)oxy 2,4,4-trimethylhexan-2-yl carbonate
CID 171749598
1-O-tert-butyl 2-O-(2-methylpentan-2-yl) ethanediperoxoate
CID 54007656
ditert-butyl dodecanediperoxoate
CID 56843822
tert-butyl 2-methoxyethaneperoxoate
CID 22323612
3-tert-butylperoxy-3-methylpentan-2-one
CID 87328070

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-acetyl-N-ethylcarbamoperoxoate?
The IUPAC name of tert-butyl N-acetyl-N-ethylcarbamoperoxoate (CID 87996364) is tert-butyl N-acetyl-N-ethylcarbamoperoxoate.
What is the SMILES notation for tert-butyl N-acetyl-N-ethylcarbamoperoxoate?
The canonical SMILES for tert-butyl N-acetyl-N-ethylcarbamoperoxoate is CCN(C(C)=O)C(=O)OOC(C)(C)C.
What is the InChIKey of tert-butyl N-acetyl-N-ethylcarbamoperoxoate?
The InChIKey is YPZZIYDJZCQEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6-10(7(2)11)8(12)13-14-9(3,4)5/h6H2,1-5H3.
What are the key properties of tert-butyl N-acetyl-N-ethylcarbamoperoxoate?
tert-butyl N-acetyl-N-ethylcarbamoperoxoate has a molecular weight of 203.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-acetyl-N-ethylcarbamoperoxoate is sourced from PubChem (CID 87996364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).