[(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate

C19H21N3O2Se — CID 10668786

IUPAC[(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate
SMILESCC(=O)OCCC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C19H21N3O2Se/c1-15(23)24-14-8-13-18(25-17-11-6-3-7-12-17)19(21-22-20)16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyPMDNDUOJJPTWBK-RBUKOAKNSA-N
MW402.36 g/mol
LogP4.20
Rot. Bonds9

About [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate

[(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate (PubChem CID 10668786) has the molecular formula C19H21N3O2Se and a molecular weight of 402.36 g/mol. Its IUPAC name is [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate.

Molecular Properties

Compound Name[(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate
PubChem CID10668786
Molecular FormulaC19H21N3O2Se
Molecular Weight402.36 g/mol
Exact Mass403.08
IUPAC Name[(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate
SMILESCC(=O)OCCC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C19H21N3O2Se/c1-15(23)24-14-8-13-18(25-17-11-6-3-7-12-17)19(21-22-20)16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-14H2,1H3/t18-,19+/m0/s1
InChIKeyPMDNDUOJJPTWBK-RBUKOAKNSA-N
XLogP4.20
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate?
The IUPAC name of [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate (CID 10668786) is [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate.
What is the SMILES notation for [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate?
The canonical SMILES for [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate is CC(=O)OCCC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate?
The InChIKey is PMDNDUOJJPTWBK-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H21N3O2Se/c1-15(23)24-14-8-13-18(25-17-11-6-3-7-12-17)19(21-22-20)16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-14H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate?
[(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate has a molecular weight of 402.36 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-5-azido-5-phenyl-4-phenylselanylpentyl] acetate is sourced from PubChem (CID 10668786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).