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

C11H14ClN3O4 — CID 10684730

IUPAC[(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Cl)=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C11H14ClN3O4/c1-5(16)17-9-7(14-15-13)4-6(12)8-10(9)19-11(2,3)18-8/h4,7-10H,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyRFYUQHUFMUWIMC-SGIHWFKDSA-N
MW287.70 g/mol
LogP2.25
Rot. Bonds2

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

[(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (PubChem CID 10684730) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
PubChem CID10684730
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name[(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Cl)=C[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C11H14ClN3O4/c1-5(16)17-9-7(14-15-13)4-6(12)8-10(9)19-11(2,3)18-8/h4,7-10H,1-3H3/t7-,8+,9+,10+/m0/s1
InChIKeyRFYUQHUFMUWIMC-SGIHWFKDSA-N
XLogP2.25
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.25
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3aS,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10332130
(3aS,4S,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10922828
(3aS,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134984731
[(3aR,4S,7R,7aS)-7-azido-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate
CID 139263513
(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10377233
(3aS,4S,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10060453
[(3aR,4R,5R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl]oxy-trimethylsilane
CID 10448556
[(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,7S,7aR)-4-azido-7-(2-methoxypropan-2-yloxy)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole
CID 11098047
[(3aS,4R,7S,7aR)-7-azido-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] methyl carbonate
CID 101143742
(3aS,4R,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 101681383

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The IUPAC name of [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate (CID 10684730) is [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate.
What is the SMILES notation for [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The canonical SMILES for [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2C(Cl)=C[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
The InChIKey is RFYUQHUFMUWIMC-SGIHWFKDSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-5(16)17-9-7(14-15-13)4-6(12)8-10(9)19-11(2,3)18-8/h4,7-10H,1-3H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate?
[(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate has a molecular weight of 287.70 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,7aS)-5-azido-7-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-yl] acetate is sourced from PubChem (CID 10684730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).