methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate

C8H16N2O4 — CID 20633742

IUPACmethyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(CCOO)N1
InChIInChI=1S/C8H16N2O4/c1-13-8(11)7-3-2-4-10(9-7)5-6-14-12/h7,9,12H,2-6H2,1H3
InChIKeySQGBAGJERRRSPG-UHFFFAOYSA-N
MW204.23 g/mol
LogP-0.38
Rot. Bonds4

About methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate

methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate (PubChem CID 20633742) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate
PubChem CID20633742
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Namemethyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate
SMILESCOC(=O)C1CCCN(CCOO)N1
InChIInChI=1S/C8H16N2O4/c1-13-8(11)7-3-2-4-10(9-7)5-6-14-12/h7,9,12H,2-6H2,1H3
InChIKeySQGBAGJERRRSPG-UHFFFAOYSA-N
XLogP-0.38
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 1-aminodiazinane-3-carboxylate
CID 175753263
methyl 1-acetyldiazinane-3-carboxylate
CID 22955163
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methyl 4-[(1-methylpiperidin-3-yl)methyl]pyrrolidine-2-carboxylate
CID 117270104
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 130197663
methyl 6-methylpiperidine-2-carboxylate
CID 13205605
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
methyl 1,5-diazabicyclo[4.3.1]decane-4-carboxylate
CID 105451701
methyl 1-(2-methoxyethyl)piperidine-3-carboxylate
CID 78920456
methyl (3R,8aS)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine-3-carboxylate
CID 10583633
methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123693599

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate (CID 20633742) is methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate is COC(=O)C1CCCN(CCOO)N1.
What is the InChIKey of methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate?
The InChIKey is SQGBAGJERRRSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-13-8(11)7-3-2-4-10(9-7)5-6-14-12/h7,9,12H,2-6H2,1H3.
What are the key properties of methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate?
methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate has a molecular weight of 204.23 g/mol, XLogP of -0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroperoxyethyl)diazinane-3-carboxylate is sourced from PubChem (CID 20633742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).