methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate

C21H27N3O3Si — CID 59316137

IUPACmethyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate
SMILESCOC(=O)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C21H27N3O3Si/c1-21(2,3)28(18-11-7-5-8-12-18,19-13-9-6-10-14-19)27-16-17(23-24-22)15-20(25)26-4/h5-14,17H,15-16H2,1-4H3/t17-/m0/s1
InChIKeyBLFOKUJLHYPAFR-KRWDZBQOSA-N
MW397.55 g/mol
LogP3.81
Rot. Bonds8

About methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate

methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate (PubChem CID 59316137) has the molecular formula C21H27N3O3Si and a molecular weight of 397.55 g/mol. Its IUPAC name is methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate
PubChem CID59316137
Molecular FormulaC21H27N3O3Si
Molecular Weight397.55 g/mol
Exact Mass397.18
IUPAC Namemethyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate
SMILESCOC(=O)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C21H27N3O3Si/c1-21(2,3)28(18-11-7-5-8-12-18,19-13-9-6-10-14-19)27-16-17(23-24-22)15-20(25)26-4/h5-14,17H,15-16H2,1-4H3/t17-/m0/s1
InChIKeyBLFOKUJLHYPAFR-KRWDZBQOSA-N
XLogP3.81
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate?
The IUPAC name of methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate (CID 59316137) is methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate.
What is the SMILES notation for methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate?
The canonical SMILES for methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate is COC(=O)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N=[N+]=[N-].
What is the InChIKey of methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate?
The InChIKey is BLFOKUJLHYPAFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O3Si/c1-21(2,3)28(18-11-7-5-8-12-18,19-13-9-6-10-14-19)27-16-17(23-24-22)15-20(25)26-4/h5-14,17H,15-16H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate?
methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate has a molecular weight of 397.55 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-azido-4-[tert-butyl(diphenyl)silyl]oxybutanoate is sourced from PubChem (CID 59316137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).