ethyl 4-azido-2,2-dimethylbutanoate

C8H15N3O2 — CID 150968965

IUPACethyl 4-azido-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCN=[N+]=[N-]
InChIInChI=1S/C8H15N3O2/c1-4-13-7(12)8(2,3)5-6-10-11-9/h4-6H2,1-3H3
InChIKeyLNRSYAAJJWFHBK-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.28
Rot. Bonds5

About ethyl 4-azido-2,2-dimethylbutanoate

ethyl 4-azido-2,2-dimethylbutanoate (PubChem CID 150968965) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is ethyl 4-azido-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-azido-2,2-dimethylbutanoate
PubChem CID150968965
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Nameethyl 4-azido-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)CCN=[N+]=[N-]
InChIInChI=1S/C8H15N3O2/c1-4-13-7(12)8(2,3)5-6-10-11-9/h4-6H2,1-3H3
InChIKeyLNRSYAAJJWFHBK-UHFFFAOYSA-N
XLogP2.28
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-azido-2-methyl-2-methylsulfonylbutanoate
CID 150773857
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
(4-ethoxy-3,3-dimethyl-4-oxobutyl)phosphonic acid
CID 87358725
azidomethane;ethyl 2,2-dimethylpropanoate;phosphane
CID 161474918
diethyl 2-acetamido-2-(4-azidobutyl)propanedioate
CID 86637846
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
ethyl 3-acetamido-6-azido-3-methylhexanoate
CID 123886364
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
CID 166871024
ethyl 4-azido-3,3-bis(azidomethyl)butanoate
CID 132548647
ethyl 2,2-dimethylhex-5-enoate
CID 14906730
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442

Frequently Asked Questions

What is the IUPAC name of ethyl 4-azido-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4-azido-2,2-dimethylbutanoate (CID 150968965) is ethyl 4-azido-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4-azido-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4-azido-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)CCN=[N+]=[N-].
What is the InChIKey of ethyl 4-azido-2,2-dimethylbutanoate?
The InChIKey is LNRSYAAJJWFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-4-13-7(12)8(2,3)5-6-10-11-9/h4-6H2,1-3H3.
What are the key properties of ethyl 4-azido-2,2-dimethylbutanoate?
ethyl 4-azido-2,2-dimethylbutanoate has a molecular weight of 185.23 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azido-2,2-dimethylbutanoate is sourced from PubChem (CID 150968965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).