(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

C13H21N3O4 — CID 11098047

IUPAC(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCOC(C)(C)O[C@H]1C=C[C@H](N=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H21N3O4/c1-12(2,17-5)18-9-7-6-8(15-16-14)10-11(9)20-13(3,4)19-10/h6-11H,1-5H3/t8-,9-,10+,11+/m0/s1
InChIKeyNPGITVFRWQBOBG-UKKRHICBSA-N
MW283.33 g/mol
LogP2.52
Rot. Bonds4

About (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole

(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (PubChem CID 11098047) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.

Molecular Properties

Compound Name(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
PubChem CID11098047
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
SMILESCOC(C)(C)O[C@H]1C=C[C@H](N=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H21N3O4/c1-12(2,17-5)18-9-7-6-8(15-16-14)10-11(9)20-13(3,4)19-10/h6-11H,1-5H3/t8-,9-,10+,11+/m0/s1
InChIKeyNPGITVFRWQBOBG-UKKRHICBSA-N
XLogP2.52
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,7S,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 44466813
(3aS,4S,5R,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 102298953
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 139263513
(3aR,4R,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449074
(3aR,4R,7S,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449106
(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449116
(3aR,4S,5S,7aS)-5-azido-2-methyl-2-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 166449215
(3aS,4R,5S,7aR)-4-Azido-5-fluoro-3a,4,5,7a-tetrahydro-2,2-dimethyl-1,3-benzodioxole
CID 15870750
Fckowrcsczwshi-rulnzfcnsa-
CID 10889186
(3aS,4R,5S,7aR)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 21626177
(3aS,4R,7S,7aS)-7-azido-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 10520383
[(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 10684730

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The IUPAC name of (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole (CID 11098047) is (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole.
What is the SMILES notation for (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The canonical SMILES for (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is COC(C)(C)O[C@H]1C=C[C@H](N=[N+]=[N-])[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
The InChIKey is NPGITVFRWQBOBG-UKKRHICBSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-12(2,17-5)18-9-7-6-8(15-16-14)10-11(9)20-13(3,4)19-10/h6-11H,1-5H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole?
(3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole has a molecular weight of 283.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole is sourced from PubChem (CID 11098047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).