2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate

C13H21N9O4 — CID 58281655

IUPAC2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate
SMILESCCC(C)(CN=[N+]=[N-])C(=O)OCCOC(=O)C(C)(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C13H21N9O4/c1-4-12(2,7-17-20-14)10(23)25-5-6-26-11(24)13(3,8-18-21-15)9-19-22-16/h4-9H2,1-3H3
InChIKeyYMWMEPXTBBXGRF-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.43
Rot. Bonds12

About 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate

2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate (PubChem CID 58281655) has the molecular formula C13H21N9O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate.

Molecular Properties

Compound Name2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate
PubChem CID58281655
Molecular FormulaC13H21N9O4
Molecular Weight367.37 g/mol
Exact Mass367.17
IUPAC Name2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate
SMILESCCC(C)(CN=[N+]=[N-])C(=O)OCCOC(=O)C(C)(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C13H21N9O4/c1-4-12(2,7-17-20-14)10(23)25-5-6-26-11(24)13(3,8-18-21-15)9-19-22-16/h4-9H2,1-3H3
InChIKeyYMWMEPXTBBXGRF-UHFFFAOYSA-N
XLogP3.43
TPSA198.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
bis(2-ethoxyethyl) 2-ethyl-2-methylpropanedioate
CID 101278782
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
ethyl 2-(ethoxycarbonyloxymethyl)-2-methylbutanoate
CID 122517287
bis(2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxyethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate);2-propanoyloxyethyl propanoate
CID 91127722
(3-methoxy-3-methylbutyl) 2-(aminomethyl)-2-methylbutanoate
CID 106665977
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362

Frequently Asked Questions

What is the IUPAC name of 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate?
The IUPAC name of 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate (CID 58281655) is 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate.
What is the SMILES notation for 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate?
The canonical SMILES for 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate is CCC(C)(CN=[N+]=[N-])C(=O)OCCOC(=O)C(C)(CN=[N+]=[N-])CN=[N+]=[N-].
What is the InChIKey of 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate?
The InChIKey is YMWMEPXTBBXGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N9O4/c1-4-12(2,7-17-20-14)10(23)25-5-6-26-11(24)13(3,8-18-21-15)9-19-22-16/h4-9H2,1-3H3.
What are the key properties of 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate?
2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate has a molecular weight of 367.37 g/mol, XLogP of 3.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate is sourced from PubChem (CID 58281655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).