[(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate

C18H19N3O2Se — CID 10572330

IUPAC[(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate
SMILESCC(=O)OCC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C18H19N3O2Se/c1-14(22)23-13-12-17(24-16-10-6-3-7-11-16)18(20-21-19)15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyXFAZSBBINQJECQ-ZWKOTPCHSA-N
MW388.33 g/mol
LogP3.81
Rot. Bonds8

About [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate

[(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate (PubChem CID 10572330) has the molecular formula C18H19N3O2Se and a molecular weight of 388.33 g/mol. Its IUPAC name is [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate
PubChem CID10572330
Molecular FormulaC18H19N3O2Se
Molecular Weight388.33 g/mol
Exact Mass389.06
IUPAC Name[(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate
SMILESCC(=O)OCC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C18H19N3O2Se/c1-14(22)23-13-12-17(24-16-10-6-3-7-11-16)18(20-21-19)15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyXFAZSBBINQJECQ-ZWKOTPCHSA-N
XLogP3.81
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.81
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 [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate?
The IUPAC name of [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate (CID 10572330) is [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate.
What is the SMILES notation for [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate?
The canonical SMILES for [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate is CC(=O)OCC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate?
The InChIKey is XFAZSBBINQJECQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H19N3O2Se/c1-14(22)23-13-12-17(24-16-10-6-3-7-11-16)18(20-21-19)15-8-4-2-5-9-15/h2-11,17-18H,12-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate?
[(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate has a molecular weight of 388.33 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-azido-4-phenyl-3-phenylselanylbutyl] acetate is sourced from PubChem (CID 10572330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).