[(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate

C22H22N4O4 — CID 101465935

IUPAC[(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1CCN2C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2C1
InChIInChI=1S/C22H22N4O4/c23-25-24-17-11-12-26-14-19(29-21(27)15-7-3-1-4-8-15)20(18(26)13-17)30-22(28)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-,19-,20-/m0/s1
InChIKeyRZEKHSJVXVZPMR-MUGJNUQGSA-N
MW406.44 g/mol
LogP3.59
Rot. Bonds5

About [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate

[(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate (PubChem CID 101465935) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate
PubChem CID101465935
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name[(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1CCN2C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2C1
InChIInChI=1S/C22H22N4O4/c23-25-24-17-11-12-26-14-19(29-21(27)15-7-3-1-4-8-15)20(18(26)13-17)30-22(28)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-,19-,20-/m0/s1
InChIKeyRZEKHSJVXVZPMR-MUGJNUQGSA-N
XLogP3.59
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.59
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 [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate?
The IUPAC name of [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate (CID 101465935) is [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate?
The canonical SMILES for [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate is [N-]=[N+]=N[C@H]1CCN2C[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2C1.
What is the InChIKey of [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate?
The InChIKey is RZEKHSJVXVZPMR-MUGJNUQGSA-N. The full InChI is InChI=1S/C22H22N4O4/c23-25-24-17-11-12-26-14-19(29-21(27)15-7-3-1-4-8-15)20(18(26)13-17)30-22(28)16-9-5-2-6-10-16/h1-10,17-20H,11-14H2/t17-,18-,19-,20-/m0/s1.
What are the key properties of [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate?
[(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate has a molecular weight of 406.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,7S,8aS)-7-azido-1-benzoyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] benzoate is sourced from PubChem (CID 101465935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).