[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate

C11H15N3O5 — CID 10934494

IUPAC[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2C=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C11H15N3O5/c1-11(2)18-7-5-4-6(13-14-12)8(9(7)19-11)17-10(15)16-3/h4-9H,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyFGKZZVVMMZINNK-JBDRJPRFSA-N
MW269.26 g/mol
LogP1.91
Rot. Bonds2

About [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate

[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate (PubChem CID 10934494) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
PubChem CID10934494
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2C=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C11H15N3O5/c1-11(2)18-7-5-4-6(13-14-12)8(9(7)19-11)17-10(15)16-3/h4-9H,1-3H3/t6-,7-,8-,9-/m0/s1
InChIKeyFGKZZVVMMZINNK-JBDRJPRFSA-N
XLogP1.91
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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
[(1S,2S,6R)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl] acetate
CID 134964212
[(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,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 [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The IUPAC name of [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate (CID 10934494) is [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate.
What is the SMILES notation for [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The canonical SMILES for [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate is COC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2C=C[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
The InChIKey is FGKZZVVMMZINNK-JBDRJPRFSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-11(2)18-7-5-4-6(13-14-12)8(9(7)19-11)17-10(15)16-3/h4-9H,1-3H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate?
[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate has a molecular weight of 269.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate is sourced from PubChem (CID 10934494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).