(2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane

C9H15N3O — CID 124679587

IUPAC(2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane
SMILES[N-]=[N+]=NC[C@@H]1CCC2(CCCC2)O1
InChIInChI=1S/C9H15N3O/c10-12-11-7-8-3-6-9(13-8)4-1-2-5-9/h8H,1-7H2/t8-/m0/s1
InChIKeyBUMYNMDAZSUGDO-QMMMGPOBSA-N
MW181.24 g/mol
LogP2.79
Rot. Bonds2

About (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane

(2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane (PubChem CID 124679587) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane
PubChem CID124679587
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name(2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane
SMILES[N-]=[N+]=NC[C@@H]1CCC2(CCCC2)O1
InChIInChI=1S/C9H15N3O/c10-12-11-7-8-3-6-9(13-8)4-1-2-5-9/h8H,1-7H2/t8-/m0/s1
InChIKeyBUMYNMDAZSUGDO-QMMMGPOBSA-N
XLogP2.79
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane?
The IUPAC name of (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane (CID 124679587) is (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane.
What is the SMILES notation for (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane?
The canonical SMILES for (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane is [N-]=[N+]=NC[C@@H]1CCC2(CCCC2)O1.
What is the InChIKey of (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane?
The InChIKey is BUMYNMDAZSUGDO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O/c10-12-11-7-8-3-6-9(13-8)4-1-2-5-9/h8H,1-7H2/t8-/m0/s1.
What are the key properties of (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane?
(2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane has a molecular weight of 181.24 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 124679587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).