[3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol

C27H41NO2Si — CID 135067192

IUPAC[3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol
SMILESCC(C)(C)[Si](OCCCCCCCCC1NC1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H41NO2Si/c1-27(2,3)31(23-16-10-8-11-17-23,24-18-12-9-13-19-24)30-21-15-7-5-4-6-14-20-25-26(22-29)28-25/h8-13,16-19,25-26,28-29H,4-7,14-15,20-22H2,1-3H3
InChIKeyFJVBTWVOBYBMCJ-UHFFFAOYSA-N
MW439.72 g/mol
LogP4.63
Rot. Bonds13

About [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol

[3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol (PubChem CID 135067192) has the molecular formula C27H41NO2Si and a molecular weight of 439.72 g/mol. Its IUPAC name is [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol.

Molecular Properties

Compound Name[3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol
PubChem CID135067192
Molecular FormulaC27H41NO2Si
Molecular Weight439.72 g/mol
Exact Mass439.29
IUPAC Name[3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol
SMILESCC(C)(C)[Si](OCCCCCCCCC1NC1CO)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H41NO2Si/c1-27(2,3)31(23-16-10-8-11-17-23,24-18-12-9-13-19-24)30-21-15-7-5-4-6-14-20-25-26(22-29)28-25/h8-13,16-19,25-26,28-29H,4-7,14-15,20-22H2,1-3H3
InChIKeyFJVBTWVOBYBMCJ-UHFFFAOYSA-N
XLogP4.63
TPSA51.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.72
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol?
The IUPAC name of [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol (CID 135067192) is [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol.
What is the SMILES notation for [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol?
The canonical SMILES for [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol is CC(C)(C)[Si](OCCCCCCCCC1NC1CO)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol?
The InChIKey is FJVBTWVOBYBMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO2Si/c1-27(2,3)31(23-16-10-8-11-17-23,24-18-12-9-13-19-24)30-21-15-7-5-4-6-14-20-25-26(22-29)28-25/h8-13,16-19,25-26,28-29H,4-7,14-15,20-22H2,1-3H3.
What are the key properties of [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol?
[3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol has a molecular weight of 439.72 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-[tert-butyl(diphenyl)silyl]oxyoctyl]aziridin-2-yl]methanol is sourced from PubChem (CID 135067192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).