[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

C11H15N3O4 — CID 139263513

IUPAC[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H15N3O4/c1-6(15)16-8-5-4-7(13-14-12)9-10(8)18-11(2,3)17-9/h4-5,7-10H,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyVJFZUCYWNLDQPZ-XFWSIPNHSA-N
MW253.26 g/mol
LogP1.69
Rot. Bonds2

About [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate

[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 139263513) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID139263513
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@H](N=[N+]=[N-])[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C11H15N3O4/c1-6(15)16-8-5-4-7(13-14-12)9-10(8)18-11(2,3)17-9/h4-5,7-10H,1-3H3/t7-,8+,9+,10-/m1/s1
InChIKeyVJFZUCYWNLDQPZ-XFWSIPNHSA-N
XLogP1.69
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
[(1R,4R,5S,6S)-5,6-diacetyloxy-4-azidocyclohex-2-en-1-yl] acetate
CID 10924461
[(3aS,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 10934494
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 11021920
(3aR,4S,5S,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11042045
(3aR,4S,5R,7aS)-5-azido-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11052943

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 139263513) is [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)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,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is VJFZUCYWNLDQPZ-XFWSIPNHSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-6(15)16-8-5-4-7(13-14-12)9-10(8)18-11(2,3)17-9/h4-5,7-10H,1-3H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 253.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 139263513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).