tert-butyl N-aminocarbamoperoxoate

C5H12N2O3 — CID 87183092

IUPACtert-butyl N-aminocarbamoperoxoate
SMILESCC(C)(C)OOC(=O)NN
InChIInChI=1S/C5H12N2O3/c1-5(2,3)10-9-4(8)7-6/h6H2,1-3H3,(H,7,8)
InChIKeyOHGYLDWKXOXRQM-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.32
Rot. Bonds1

About tert-butyl N-aminocarbamoperoxoate

tert-butyl N-aminocarbamoperoxoate (PubChem CID 87183092) has the molecular formula C5H12N2O3 and a molecular weight of 148.16 g/mol. Its IUPAC name is tert-butyl N-aminocarbamoperoxoate.

Molecular Properties

Compound Nametert-butyl N-aminocarbamoperoxoate
PubChem CID87183092
Molecular FormulaC5H12N2O3
Molecular Weight148.16 g/mol
Exact Mass148.08
IUPAC Nametert-butyl N-aminocarbamoperoxoate
SMILESCC(C)(C)OOC(=O)NN
InChIInChI=1S/C5H12N2O3/c1-5(2,3)10-9-4(8)7-6/h6H2,1-3H3,(H,7,8)
InChIKeyOHGYLDWKXOXRQM-UHFFFAOYSA-N
XLogP0.32
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;tert-butyl N-aminocarbamate
CID 174608013
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
ditert-butyl 2-methylpropanediperoxoate
CID 101280540
tert-butyl 2-methylpropaneperoxoate
CID 160633746
tert-butyl N-(4-hydroxybutyl)carbamoperoxoate
CID 142641342
tert-butyl (2S)-2-amino-3-methylbutaneperoxoate
CID 175443890
ditert-butyl (Z)-but-2-enediperoxoate
CID 14454683
tert-butyl N-aminocarbamate;thiophene
CID 174567348
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
(E)-2-tert-butylperoxybut-2-enedioate
CID 22494407
[(E)-2,5,5-trimethylhex-3-en-2-yl] N-aminocarbamate
CID 142774145
tert-butyl 2-methoxyethaneperoxoate
CID 22323612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-aminocarbamoperoxoate?
The IUPAC name of tert-butyl N-aminocarbamoperoxoate (CID 87183092) is tert-butyl N-aminocarbamoperoxoate.
What is the SMILES notation for tert-butyl N-aminocarbamoperoxoate?
The canonical SMILES for tert-butyl N-aminocarbamoperoxoate is CC(C)(C)OOC(=O)NN.
What is the InChIKey of tert-butyl N-aminocarbamoperoxoate?
The InChIKey is OHGYLDWKXOXRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O3/c1-5(2,3)10-9-4(8)7-6/h6H2,1-3H3,(H,7,8).
What are the key properties of tert-butyl N-aminocarbamoperoxoate?
tert-butyl N-aminocarbamoperoxoate has a molecular weight of 148.16 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-aminocarbamoperoxoate is sourced from PubChem (CID 87183092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).