tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane

C32H46ClN3O3Si2 — CID 58433589

IUPACtert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane
SMILES[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl
InChIInChI=1S/C32H46ClN3O3Si2/c1-21-24(16-19-27(34-9)28(21)33)20-26(22(2)38-40(10,11)31(3,4)5)30-36-35-29(37-30)23-14-17-25(18-15-23)39-41(12,13)32(6,7)8/h14-19,22,26H,20H2,1-8,10-13H3/t22-,26+/m0/s1
InChIKeyFGQQBUHNVMOHGQ-BKMJKUGQSA-N
MW612.36 g/mol
LogP10.37
Rot. Bonds9

About tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane

tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane (PubChem CID 58433589) has the molecular formula C32H46ClN3O3Si2 and a molecular weight of 612.36 g/mol. Its IUPAC name is tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane
PubChem CID58433589
Molecular FormulaC32H46ClN3O3Si2
Molecular Weight612.36 g/mol
Exact Mass611.28
IUPAC Nametert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane
SMILES[C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl
InChIInChI=1S/C32H46ClN3O3Si2/c1-21-24(16-19-27(34-9)28(21)33)20-26(22(2)38-40(10,11)31(3,4)5)30-36-35-29(37-30)23-14-17-25(18-15-23)39-41(12,13)32(6,7)8/h14-19,22,26H,20H2,1-8,10-13H3/t22-,26+/m0/s1
InChIKeyFGQQBUHNVMOHGQ-BKMJKUGQSA-N
XLogP10.37
TPSA61.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.36
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane (CID 58433589) is tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane is [C-]#[N+]c1ccc(C[C@@H](c2nnc(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)o2)[C@H](C)O[Si](C)(C)C(C)(C)C)c(C)c1Cl.
What is the InChIKey of tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane?
The InChIKey is FGQQBUHNVMOHGQ-BKMJKUGQSA-N. The full InChI is InChI=1S/C32H46ClN3O3Si2/c1-21-24(16-19-27(34-9)28(21)33)20-26(22(2)38-40(10,11)31(3,4)5)30-36-35-29(37-30)23-14-17-25(18-15-23)39-41(12,13)32(6,7)8/h14-19,22,26H,20H2,1-8,10-13H3/t22-,26+/m0/s1.
What are the key properties of tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane?
tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane has a molecular weight of 612.36 g/mol, XLogP of 10.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[5-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-4-isocyano-2-methylphenyl)butan-2-yl]-1,3,4-oxadiazol-2-yl]phenoxy]-dimethylsilane is sourced from PubChem (CID 58433589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).