(3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane

C9H16N4O — CID 125455222

IUPAC(3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane
SMILES[N-]=[N+]=NC[C@@H]1C[C@@]2(CCCNC2)CO1
InChIInChI=1S/C9H16N4O/c10-13-12-5-8-4-9(7-14-8)2-1-3-11-6-9/h8,11H,1-7H2/t8-,9+/m0/s1
InChIKeyBSUNBKCCZWFBAO-DTWKUNHWSA-N
MW196.25 g/mol
LogP1.46
Rot. Bonds2

About (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane

(3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane (PubChem CID 125455222) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane
PubChem CID125455222
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name(3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane
SMILES[N-]=[N+]=NC[C@@H]1C[C@@]2(CCCNC2)CO1
InChIInChI=1S/C9H16N4O/c10-13-12-5-8-4-9(7-14-8)2-1-3-11-6-9/h8,11H,1-7H2/t8-,9+/m0/s1
InChIKeyBSUNBKCCZWFBAO-DTWKUNHWSA-N
XLogP1.46
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
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 (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane (CID 125455222) is (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane is [N-]=[N+]=NC[C@@H]1C[C@@]2(CCCNC2)CO1.
What is the InChIKey of (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane?
The InChIKey is BSUNBKCCZWFBAO-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16N4O/c10-13-12-5-8-4-9(7-14-8)2-1-3-11-6-9/h8,11H,1-7H2/t8-,9+/m0/s1.
What are the key properties of (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane?
(3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane has a molecular weight of 196.25 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 125455222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).