ethyl 3-azido-2-hydroxy-2-methylpropanoate

C6H11N3O3 — CID 86095918

IUPACethyl 3-azido-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(O)CN=[N+]=[N-]
InChIInChI=1S/C6H11N3O3/c1-3-12-5(10)6(2,11)4-8-9-7/h11H,3-4H2,1-2H3
InChIKeyYSPPEEOFZHJHDG-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.61
Rot. Bonds4

About ethyl 3-azido-2-hydroxy-2-methylpropanoate

ethyl 3-azido-2-hydroxy-2-methylpropanoate (PubChem CID 86095918) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl 3-azido-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-azido-2-hydroxy-2-methylpropanoate
PubChem CID86095918
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Nameethyl 3-azido-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(O)CN=[N+]=[N-]
InChIInChI=1S/C6H11N3O3/c1-3-12-5(10)6(2,11)4-8-9-7/h11H,3-4H2,1-2H3
InChIKeyYSPPEEOFZHJHDG-UHFFFAOYSA-N
XLogP0.61
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-azido-2-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl 3-azido-2-hydroxy-2-methylpropanoate (CID 86095918) is ethyl 3-azido-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl 3-azido-2-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl 3-azido-2-hydroxy-2-methylpropanoate is CCOC(=O)C(C)(O)CN=[N+]=[N-].
What is the InChIKey of ethyl 3-azido-2-hydroxy-2-methylpropanoate?
The InChIKey is YSPPEEOFZHJHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-3-12-5(10)6(2,11)4-8-9-7/h11H,3-4H2,1-2H3.
What are the key properties of ethyl 3-azido-2-hydroxy-2-methylpropanoate?
ethyl 3-azido-2-hydroxy-2-methylpropanoate has a molecular weight of 173.17 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-azido-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 86095918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).