(3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

C9H16N4O2 — CID 118329687

IUPAC(3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@@H]2CNCC[C@]2(CN=[N+]=[N-])O1
InChIInChI=1S/C9H16N4O2/c1-8(2)14-7-5-11-4-3-9(7,15-8)6-12-13-10/h7,11H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyYWKKDNQBEYMCSS-VXNVDRBHSA-N
MW212.25 g/mol
LogP1.18
Rot. Bonds2

About (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine

(3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 118329687) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
PubChem CID118329687
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
SMILESCC1(C)O[C@@H]2CNCC[C@]2(CN=[N+]=[N-])O1
InChIInChI=1S/C9H16N4O2/c1-8(2)14-7-5-11-4-3-9(7,15-8)6-12-13-10/h7,11H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyYWKKDNQBEYMCSS-VXNVDRBHSA-N
XLogP1.18
TPSA79.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(azidomethyl)-2,3-dimethyloxirane
CID 118438961
(1S,2R,6R,9R)-6-(azidomethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7057269
2-(azidomethyl)piperazine
CID 90243445
2-(azidomethyl)-2,5-dimethyl-1,3-dioxane
CID 150809746
3-(azidomethyl)-2,2-dimethyloxirane
CID 45120427
(3S)-3-(azidomethyl)pyrrolidine;hydrochloride
CID 162435665
(1R,6S,7S)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
CID 124710644
(1R,6S,7R)-7-bromo-6-methyl-3-azabicyclo[4.1.0]heptane
CID 124710643
5-(azidomethyl)-5-methyl-1,3-oxazolidin-2-one
CID 118272400
(4R)-4-(4-azidobutyl)-2,2-dimethyl-1,3-dioxolane
CID 46868038
1-(2-azidoethyl)-1-methylcyclohexane
CID 150618634
(1R)-2-azido-1-[5,5-bis(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 118652031

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine (CID 118329687) is (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is CC1(C)O[C@@H]2CNCC[C@]2(CN=[N+]=[N-])O1.
What is the InChIKey of (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is YWKKDNQBEYMCSS-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-8(2)14-7-5-11-4-3-9(7,15-8)6-12-13-10/h7,11H,3-6H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine?
(3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 212.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-7a-(azidomethyl)-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 118329687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).