ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate

C19H21N3O2Se — CID 10525132

IUPACethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate
SMILESCCOC(=O)CC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C19H21N3O2Se/c1-2-24-18(23)14-13-17(25-16-11-7-4-8-12-16)19(21-22-20)15-9-5-3-6-10-15/h3-12,17,19H,2,13-14H2,1H3/t17-,19+/m0/s1
InChIKeySPMUOGBWKNRFTF-PKOBYXMFSA-N
MW402.36 g/mol
LogP4.20
Rot. Bonds9

About ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate

ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate (PubChem CID 10525132) has the molecular formula C19H21N3O2Se and a molecular weight of 402.36 g/mol. Its IUPAC name is ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate
PubChem CID10525132
Molecular FormulaC19H21N3O2Se
Molecular Weight402.36 g/mol
Exact Mass403.08
IUPAC Nameethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate
SMILESCCOC(=O)CC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C19H21N3O2Se/c1-2-24-18(23)14-13-17(25-16-11-7-4-8-12-16)19(21-22-20)15-9-5-3-6-10-15/h3-12,17,19H,2,13-14H2,1H3/t17-,19+/m0/s1
InChIKeySPMUOGBWKNRFTF-PKOBYXMFSA-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': '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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Related Compounds

ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
ethyl (4S,5S)-4,5-bis[(2-hydroxyphenyl)methylideneamino]-5-phenylpentanoate
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ethyl 4-phenyl-4-phosphorosobutanoate
CID 174776094
ethyl 4-methyl-6-phenylheptanoate
CID 158915322
(3R)-2-amino-3-azido-3-phenylpropanoic acid
CID 143087453
ethyl 4-azido-3-benzhydrylsulfanylbutanoate
CID 139815541
tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
CID 10539484
ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
CID 10944846
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
butyl 3-azido-2-hydroxy-3-phenylpropanoate
CID 20606299
ethyl (E)-4-azido-5-hydroxy-5-phenylpent-2-enoate
CID 15205683
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate?
The IUPAC name of ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate (CID 10525132) is ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate.
What is the SMILES notation for ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate?
The canonical SMILES for ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate is CCOC(=O)CC[C@H]([Se]c1ccccc1)[C@H](N=[N+]=[N-])c1ccccc1.
What is the InChIKey of ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate?
The InChIKey is SPMUOGBWKNRFTF-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H21N3O2Se/c1-2-24-18(23)14-13-17(25-16-11-7-4-8-12-16)19(21-22-20)15-9-5-3-6-10-15/h3-12,17,19H,2,13-14H2,1H3/t17-,19+/m0/s1.
What are the key properties of ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate?
ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate 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 ethyl (4S,5R)-5-azido-5-phenyl-4-phenylselanylpentanoate is sourced from PubChem (CID 10525132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).