ethyl 2-azido-3-methylbutanoate

C7H13N3O2 — CID 12642258

IUPACethyl 2-azido-3-methylbutanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(C)C
InChIInChI=1S/C7H13N3O2/c1-4-12-7(11)6(5(2)3)9-10-8/h5-6H,4H2,1-3H3
InChIKeyGCXQYMXTWCIWBZ-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.88
Rot. Bonds4

About ethyl 2-azido-3-methylbutanoate

ethyl 2-azido-3-methylbutanoate (PubChem CID 12642258) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-azido-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-azido-3-methylbutanoate
PubChem CID12642258
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Nameethyl 2-azido-3-methylbutanoate
SMILESCCOC(=O)C(N=[N+]=[N-])C(C)C
InChIInChI=1S/C7H13N3O2/c1-4-12-7(11)6(5(2)3)9-10-8/h5-6H,4H2,1-3H3
InChIKeyGCXQYMXTWCIWBZ-UHFFFAOYSA-N
XLogP1.88
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-azido-3-methylbutanoate?
The IUPAC name of ethyl 2-azido-3-methylbutanoate (CID 12642258) is ethyl 2-azido-3-methylbutanoate.
What is the SMILES notation for ethyl 2-azido-3-methylbutanoate?
The canonical SMILES for ethyl 2-azido-3-methylbutanoate is CCOC(=O)C(N=[N+]=[N-])C(C)C.
What is the InChIKey of ethyl 2-azido-3-methylbutanoate?
The InChIKey is GCXQYMXTWCIWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-4-12-7(11)6(5(2)3)9-10-8/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-azido-3-methylbutanoate?
ethyl 2-azido-3-methylbutanoate has a molecular weight of 171.20 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-azido-3-methylbutanoate is sourced from PubChem (CID 12642258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).