[(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate

C9H13N3O5 — CID 10681674

IUPAC[(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate
SMILESCO[C@H]1O[C@@]2(COC(C)=O)CO[C@@H]1[C@@H]2N=[N+]=[N-]
InChIInChI=1S/C9H13N3O5/c1-5(13)15-3-9-4-16-6(7(9)11-12-10)8(14-2)17-9/h6-8H,3-4H2,1-2H3/t6-,7+,8+,9+/m1/s1
InChIKeyMGPTWXAZQXWLHE-XGEHTFHBSA-N
MW243.22 g/mol
LogP0.37
Rot. Bonds4

About [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate

[(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate (PubChem CID 10681674) has the molecular formula C9H13N3O5 and a molecular weight of 243.22 g/mol. Its IUPAC name is [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate
PubChem CID10681674
Molecular FormulaC9H13N3O5
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name[(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate
SMILESCO[C@H]1O[C@@]2(COC(C)=O)CO[C@@H]1[C@@H]2N=[N+]=[N-]
InChIInChI=1S/C9H13N3O5/c1-5(13)15-3-9-4-16-6(7(9)11-12-10)8(14-2)17-9/h6-8H,3-4H2,1-2H3/t6-,7+,8+,9+/m1/s1
InChIKeyMGPTWXAZQXWLHE-XGEHTFHBSA-N
XLogP0.37
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.37
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The IUPAC name of [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate (CID 10681674) is [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate.
What is the SMILES notation for [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The canonical SMILES for [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate is CO[C@H]1O[C@@]2(COC(C)=O)CO[C@@H]1[C@@H]2N=[N+]=[N-].
What is the InChIKey of [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
The InChIKey is MGPTWXAZQXWLHE-XGEHTFHBSA-N. The full InChI is InChI=1S/C9H13N3O5/c1-5(13)15-3-9-4-16-6(7(9)11-12-10)8(14-2)17-9/h6-8H,3-4H2,1-2H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate?
[(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate has a molecular weight of 243.22 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4R,7S)-7-azido-3-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl acetate is sourced from PubChem (CID 10681674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).