[(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate

C17H17N3O2Se — CID 10690785

IUPAC[(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate
SMILESCC(=O)OC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C17H17N3O2Se/c1-13(21)22-12-16(23-15-10-6-3-7-11-15)17(19-20-18)14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3/t16-,17+/m0/s1
InChIKeyINAZIFUBQBQTIF-DLBZAZTESA-N
MW374.30 g/mol
LogP3.42
Rot. Bonds7

About [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate

[(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate (PubChem CID 10690785) has the molecular formula C17H17N3O2Se and a molecular weight of 374.30 g/mol. Its IUPAC name is [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate
PubChem CID10690785
Molecular FormulaC17H17N3O2Se
Molecular Weight374.30 g/mol
Exact Mass375.05
IUPAC Name[(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate
SMILESCC(=O)OC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C17H17N3O2Se/c1-13(21)22-12-16(23-15-10-6-3-7-11-15)17(19-20-18)14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3/t16-,17+/m0/s1
InChIKeyINAZIFUBQBQTIF-DLBZAZTESA-N
XLogP3.42
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate?
The IUPAC name of [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate (CID 10690785) is [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate.
What is the SMILES notation for [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate?
The canonical SMILES for [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate is CC(=O)OC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate?
The InChIKey is INAZIFUBQBQTIF-DLBZAZTESA-N. The full InChI is InChI=1S/C17H17N3O2Se/c1-13(21)22-12-16(23-15-10-6-3-7-11-15)17(19-20-18)14-8-4-2-5-9-14/h2-11,16-17H,12H2,1H3/t16-,17+/m0/s1.
What are the key properties of [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate?
[(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate has a molecular weight of 374.30 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-azido-3-phenyl-2-phenylselanylpropyl] acetate is sourced from PubChem (CID 10690785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).