(2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane

C11H19N3O — CID 125450213

IUPAC(2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane
SMILESCC[C@@H]1CCC[C@@]12CC[C@@H](CN=[N+]=[N-])O2
InChIInChI=1S/C11H19N3O/c1-2-9-4-3-6-11(9)7-5-10(15-11)8-13-14-12/h9-10H,2-8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyRSKADHIGMDNAKA-OUAUKWLOSA-N
MW209.29 g/mol
LogP3.42
Rot. Bonds3

About (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane

(2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane (PubChem CID 125450213) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane.

Molecular Properties

Compound Name(2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane
PubChem CID125450213
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name(2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane
SMILESCC[C@@H]1CCC[C@@]12CC[C@@H](CN=[N+]=[N-])O2
InChIInChI=1S/C11H19N3O/c1-2-9-4-3-6-11(9)7-5-10(15-11)8-13-14-12/h9-10H,2-8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyRSKADHIGMDNAKA-OUAUKWLOSA-N
XLogP3.42
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.42
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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Related Compounds

2-(9-ethyl-1-oxaspiro[4.4]nonan-2-yl)acetonitrile
CID 130585622
(2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane
CID 125450249
2-(azidomethyl)-1-oxaspiro[4.4]nonane
CID 102899110
2-(azidomethyl)-7-methyl-1-oxaspiro[4.5]decane
CID 165438047
2-(azidomethyl)-8,8-dimethyl-1,7-dioxaspiro[4.4]nonane
CID 165438045
(2S,4S)-2-(azidomethyl)-4-cyclopropyloxolane
CID 125457051
3-(azidomethyl)-2,2-dimethyloxirane
CID 45120427
1,1,2,2,3-pentaethylcyclohexane
CID 54223237
4-ethyl-7-methyl-7-propan-2-yl-6-oxa-9-azaspiro[4.5]decane
CID 114497451
(3S,8aS)-3-(azidomethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 141182899
(3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane
CID 125455222
2-(azidomethyl)-3-ethyloxirane;oxolane
CID 174876152

Frequently Asked Questions

What is the IUPAC name of (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane?
The IUPAC name of (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane (CID 125450213) is (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane.
What is the SMILES notation for (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane?
The canonical SMILES for (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane is CC[C@@H]1CCC[C@@]12CC[C@@H](CN=[N+]=[N-])O2.
What is the InChIKey of (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane?
The InChIKey is RSKADHIGMDNAKA-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H19N3O/c1-2-9-4-3-6-11(9)7-5-10(15-11)8-13-14-12/h9-10H,2-8H2,1H3/t9-,10+,11-/m1/s1.
What are the key properties of (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane?
(2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane has a molecular weight of 209.29 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,9R)-2-(azidomethyl)-9-ethyl-1-oxaspiro[4.4]nonane is sourced from PubChem (CID 125450213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).