ethyl 4-azido-3,3-bis(azidomethyl)butanoate

C8H13N9O2 — CID 132548647

IUPACethyl 4-azido-3,3-bis(azidomethyl)butanoate
SMILESCCOC(=O)CC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C8H13N9O2/c1-2-19-7(18)3-8(4-12-15-9,5-13-16-10)6-14-17-11/h2-6H2,1H3
InChIKeyKPVMZQRONUTSFN-UHFFFAOYSA-N
MW267.25 g/mol
LogP2.86
Rot. Bonds9

About ethyl 4-azido-3,3-bis(azidomethyl)butanoate

ethyl 4-azido-3,3-bis(azidomethyl)butanoate (PubChem CID 132548647) has the molecular formula C8H13N9O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is ethyl 4-azido-3,3-bis(azidomethyl)butanoate.

Molecular Properties

Compound Nameethyl 4-azido-3,3-bis(azidomethyl)butanoate
PubChem CID132548647
Molecular FormulaC8H13N9O2
Molecular Weight267.25 g/mol
Exact Mass267.12
IUPAC Nameethyl 4-azido-3,3-bis(azidomethyl)butanoate
SMILESCCOC(=O)CC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C8H13N9O2/c1-2-19-7(18)3-8(4-12-15-9,5-13-16-10)6-14-17-11/h2-6H2,1H3
InChIKeyKPVMZQRONUTSFN-UHFFFAOYSA-N
XLogP2.86
TPSA172.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
ethyl 3-acetamido-6-azido-3-methylhexanoate
CID 123886364
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
ethyl 5-azidopentanoate;prop-1-yne
CID 167542550
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
azidomethane;ethyl 2,2-dimethylpropanoate;phosphane
CID 161474918
ethyl 4-azido-2-methyl-2-methylsulfonylbutanoate
CID 150773857
2-[3-azido-2-(azidomethyl)-2-methylpropanoyl]oxyethyl 2-(azidomethyl)-2-methylbutanoate
CID 58281655

Frequently Asked Questions

What is the IUPAC name of ethyl 4-azido-3,3-bis(azidomethyl)butanoate?
The IUPAC name of ethyl 4-azido-3,3-bis(azidomethyl)butanoate (CID 132548647) is ethyl 4-azido-3,3-bis(azidomethyl)butanoate.
What is the SMILES notation for ethyl 4-azido-3,3-bis(azidomethyl)butanoate?
The canonical SMILES for ethyl 4-azido-3,3-bis(azidomethyl)butanoate is CCOC(=O)CC(CN=[N+]=[N-])(CN=[N+]=[N-])CN=[N+]=[N-].
What is the InChIKey of ethyl 4-azido-3,3-bis(azidomethyl)butanoate?
The InChIKey is KPVMZQRONUTSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N9O2/c1-2-19-7(18)3-8(4-12-15-9,5-13-16-10)6-14-17-11/h2-6H2,1H3.
What are the key properties of ethyl 4-azido-3,3-bis(azidomethyl)butanoate?
ethyl 4-azido-3,3-bis(azidomethyl)butanoate has a molecular weight of 267.25 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azido-3,3-bis(azidomethyl)butanoate is sourced from PubChem (CID 132548647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).