(3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane

C8H13N3O2 — CID 125457120

IUPAC(3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane
SMILES[N-]=[N+]=NC[C@H]1C[C@]2(CCOC2)CO1
InChIInChI=1S/C8H13N3O2/c9-11-10-4-7-3-8(6-13-7)1-2-12-5-8/h7H,1-6H2/t7-,8+/m1/s1
InChIKeyVXFHMHSFAYAEQT-SFYZADRCSA-N
MW183.21 g/mol
LogP1.49
Rot. Bonds2

About (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane

(3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane (PubChem CID 125457120) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane
PubChem CID125457120
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane
SMILES[N-]=[N+]=NC[C@H]1C[C@]2(CCOC2)CO1
InChIInChI=1S/C8H13N3O2/c9-11-10-4-7-3-8(6-13-7)1-2-12-5-8/h7H,1-6H2/t7-,8+/m1/s1
InChIKeyVXFHMHSFAYAEQT-SFYZADRCSA-N
XLogP1.49
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.49
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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Related Compounds

(3R,5S)-3-(iodomethyl)-2,7-dioxaspiro[4.4]nonane
CID 125456541
(3S,5R)-3-(bromomethyl)-2,7-dioxaspiro[4.4]nonane
CID 125455903
(3S,5R)-3-(azidomethyl)-2-oxa-9-azaspiro[4.5]decane
CID 125455222
(6R)-6-(iodomethyl)-5-oxaspiro[2.4]heptane
CID 125455243
2-(azidomethyl)-1-oxaspiro[4.4]nonane
CID 102899110
ethane;3-ethyl-2,9-dioxaspiro[5.5]undecane
CID 178155976
2-(azidomethyl)-8,8-dimethyl-1,7-dioxaspiro[4.4]nonane
CID 165438045
2-(azidomethyl)-1,3-dioxolane
CID 19934523
2-(azidomethyl)-7-methyl-1-oxaspiro[4.5]decane
CID 165438047
(2S,5S,8S,9S)-2-(azidomethyl)-8,9-dimethyl-1,7-dioxaspiro[4.4]nonane
CID 125450249
4-(azidomethyl)oxan-4-ol
CID 15313358
8-methyl-2-oxaspiro[4.5]decane
CID 118029245

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane?
The IUPAC name of (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane (CID 125457120) is (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane.
What is the SMILES notation for (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane?
The canonical SMILES for (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane is [N-]=[N+]=NC[C@H]1C[C@]2(CCOC2)CO1.
What is the InChIKey of (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane?
The InChIKey is VXFHMHSFAYAEQT-SFYZADRCSA-N. The full InChI is InChI=1S/C8H13N3O2/c9-11-10-4-7-3-8(6-13-7)1-2-12-5-8/h7H,1-6H2/t7-,8+/m1/s1.
What are the key properties of (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane?
(3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane has a molecular weight of 183.21 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(azidomethyl)-2,7-dioxaspiro[4.4]nonane is sourced from PubChem (CID 125457120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).