ethylcarbamoyl 2-methylprop-2-eneperoxoate

C7H11NO4 — CID 87088549

IUPACethylcarbamoyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(=O)NCC
InChIInChI=1S/C7H11NO4/c1-4-8-7(10)12-11-6(9)5(2)3/h2,4H2,1,3H3,(H,8,10)
InChIKeyMWPBKSSHTLEDJI-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.77
Rot. Bonds2

About ethylcarbamoyl 2-methylprop-2-eneperoxoate

ethylcarbamoyl 2-methylprop-2-eneperoxoate (PubChem CID 87088549) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethylcarbamoyl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Nameethylcarbamoyl 2-methylprop-2-eneperoxoate
PubChem CID87088549
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethylcarbamoyl 2-methylprop-2-eneperoxoate
SMILESC=C(C)C(=O)OOC(=O)NCC
InChIInChI=1S/C7H11NO4/c1-4-8-7(10)12-11-6(9)5(2)3/h2,4H2,1,3H3,(H,8,10)
InChIKeyMWPBKSSHTLEDJI-UHFFFAOYSA-N
XLogP0.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(ethylcarbamoyloxy)ethyl 2-methylprop-2-enoate;molecular hydrogen
CID 163302346
[2-(ethylcarbamoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
CID 134452927
[3-(ethylamino)-3-oxoprop-1-enyl] 2-methylprop-2-enoate
CID 151233614
prop-1-en-2-yl 2-methylprop-2-eneperoxoate
CID 175421471
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
calcium;ethylsulfonyl 2-methylprop-2-eneperoxoate;hydride
CID 175529963
[diethyl(2-methylprop-2-enoyloxy)plumbyl] 2-methylprop-2-enoate
CID 16684328
ethyl 2-methylprop-2-enoate
CID 130475774
2-oxoethyl N-ethylcarbamoperoxoate
CID 121415278
acetyl 2-methylprop-2-eneperoxoate;phosphoric acid
CID 88670012
[7-(ethylamino)-7-oxoheptyl] 2-methylprop-2-enoate
CID 87413355
methyl 2-methylprop-2-enoate;nickel
CID 88732958

Frequently Asked Questions

What is the IUPAC name of ethylcarbamoyl 2-methylprop-2-eneperoxoate?
The IUPAC name of ethylcarbamoyl 2-methylprop-2-eneperoxoate (CID 87088549) is ethylcarbamoyl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for ethylcarbamoyl 2-methylprop-2-eneperoxoate?
The canonical SMILES for ethylcarbamoyl 2-methylprop-2-eneperoxoate is C=C(C)C(=O)OOC(=O)NCC.
What is the InChIKey of ethylcarbamoyl 2-methylprop-2-eneperoxoate?
The InChIKey is MWPBKSSHTLEDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4-8-7(10)12-11-6(9)5(2)3/h2,4H2,1,3H3,(H,8,10).
What are the key properties of ethylcarbamoyl 2-methylprop-2-eneperoxoate?
ethylcarbamoyl 2-methylprop-2-eneperoxoate has a molecular weight of 173.17 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylcarbamoyl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 87088549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).