tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane

C28H32N2OSi — CID 140732658

IUPACtert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane
SMILES[C-]#[N+]c1ccc(C(C)N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C28H32N2OSi/c1-22(23-16-18-24(29-5)19-17-23)30-20-25(21-30)31-32(28(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,22,25H,20-21H2,1-4H3
InChIKeyACLDBGBWQDADTD-UHFFFAOYSA-N
MW440.66 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane

tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane (PubChem CID 140732658) has the molecular formula C28H32N2OSi and a molecular weight of 440.66 g/mol. Its IUPAC name is tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane
PubChem CID140732658
Molecular FormulaC28H32N2OSi
Molecular Weight440.66 g/mol
Exact Mass440.23
IUPAC Nametert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane
SMILES[C-]#[N+]c1ccc(C(C)N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1
InChIInChI=1S/C28H32N2OSi/c1-22(23-16-18-24(29-5)19-17-23)30-20-25(21-30)31-32(28(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,22,25H,20-21H2,1-4H3
InChIKeyACLDBGBWQDADTD-UHFFFAOYSA-N
XLogP5.56
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[1-(1-phenylethyl)azetidin-3-yl]oxysilane
CID 14089790
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
(3-bromocyclobutyl)oxy-tert-butyl-diphenylsilane
CID 142577121
tert-butyl-diphenyl-[(3R)-pyrrolidin-3-yl]oxysilane
CID 58393504
(4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidin-2-one
CID 171692304
tert-butyl-[[(3R)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-diphenylsilane
CID 15427815
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453
tert-butyl-[[(2S)-8-methyl-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxy]-diphenylsilane
CID 167381101
tert-butyl-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-diphenylsilane
CID 140943337
4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane (CID 140732658) is tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane is [C-]#[N+]c1ccc(C(C)N2CC(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane?
The InChIKey is ACLDBGBWQDADTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OSi/c1-22(23-16-18-24(29-5)19-17-23)30-20-25(21-30)31-32(28(2,3)4,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,22,25H,20-21H2,1-4H3.
What are the key properties of tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane?
tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane has a molecular weight of 440.66 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[1-(4-isocyanophenyl)ethyl]azetidin-3-yl]oxy-diphenylsilane is sourced from PubChem (CID 140732658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).