ethyl N-tert-butyl-N-ethoxycarbamoperoxoate

C9H19NO4 — CID 174911417

IUPACethyl N-tert-butyl-N-ethoxycarbamoperoxoate
SMILESCCOOC(=O)N(OCC)C(C)(C)C
InChIInChI=1S/C9H19NO4/c1-6-12-10(9(3,4)5)8(11)14-13-7-2/h6-7H2,1-5H3
InChIKeyCSTLYCPJCMWKGP-UHFFFAOYSA-N
MW205.25 g/mol
LogP2.13
Rot. Bonds4

About ethyl N-tert-butyl-N-ethoxycarbamoperoxoate

ethyl N-tert-butyl-N-ethoxycarbamoperoxoate (PubChem CID 174911417) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is ethyl N-tert-butyl-N-ethoxycarbamoperoxoate.

Molecular Properties

Compound Nameethyl N-tert-butyl-N-ethoxycarbamoperoxoate
PubChem CID174911417
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Nameethyl N-tert-butyl-N-ethoxycarbamoperoxoate
SMILESCCOOC(=O)N(OCC)C(C)(C)C
InChIInChI=1S/C9H19NO4/c1-6-12-10(9(3,4)5)8(11)14-13-7-2/h6-7H2,1-5H3
InChIKeyCSTLYCPJCMWKGP-UHFFFAOYSA-N
XLogP2.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 52.13
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'}

Analyze ethyl N-tert-butyl-N-ethoxycarbamoperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[tert-butyl(ethoxycarbonyl)amino] carbonate
CID 87355631
ethyl 2-amino-2-hydroxypropaneperoxoate
CID 175313861
tert-butyl(pentoxy)carbamic acid
CID 87302334
ethyl 2-oxoethaneperoxoate
CID 18324539
ethyl 2,4-dihydroxy-2-methyl-3-oxopentaneperoxoate
CID 140539209
chlorophosphonic acid;ethyl 2-amino-2-methylpropaneperoxoate
CID 88924816
2,2-dimethylpropane-1,3-diol;bis(ethyl prop-2-eneperoxoate)
CID 159398856
ethyl prop-2-eneperoxoate
CID 18352416
ethyl butaneperoxoate;zirconium
CID 159069953
magnesium;ethoxy ethyl carbonate;hydride
CID 173249184
2-amino-N-tert-butyl-N-ethylacetamide
CID 82183887
ethoxy propan-2-yl carbonate
CID 21290921

Frequently Asked Questions

What is the IUPAC name of ethyl N-tert-butyl-N-ethoxycarbamoperoxoate?
The IUPAC name of ethyl N-tert-butyl-N-ethoxycarbamoperoxoate (CID 174911417) is ethyl N-tert-butyl-N-ethoxycarbamoperoxoate.
What is the SMILES notation for ethyl N-tert-butyl-N-ethoxycarbamoperoxoate?
The canonical SMILES for ethyl N-tert-butyl-N-ethoxycarbamoperoxoate is CCOOC(=O)N(OCC)C(C)(C)C.
What is the InChIKey of ethyl N-tert-butyl-N-ethoxycarbamoperoxoate?
The InChIKey is CSTLYCPJCMWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-6-12-10(9(3,4)5)8(11)14-13-7-2/h6-7H2,1-5H3.
What are the key properties of ethyl N-tert-butyl-N-ethoxycarbamoperoxoate?
ethyl N-tert-butyl-N-ethoxycarbamoperoxoate has a molecular weight of 205.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-tert-butyl-N-ethoxycarbamoperoxoate is sourced from PubChem (CID 174911417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).