tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane

C33H54N6O5Si2 — CID 77168542

IUPACtert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1CCC(CO[Si](C)(C)C(C)(C)C)N1c1nc(-c2ccc([N+](=O)[O-])cc2)nc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C33H54N6O5Si2/c1-32(2,3)45(7,8)42-21-25-15-16-26(22-43-46(9,10)33(4,5)6)38(25)31-35-29(23-11-13-24(14-12-23)39(40)41)34-30(36-31)37-19-27-17-18-28(20-37)44-27/h11-14,25-28H,15-22H2,1-10H3
InChIKeyOVCRWBPPUASXCP-UHFFFAOYSA-N
MW671.00 g/mol
LogP7.20
Rot. Bonds10

About tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane

tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane (PubChem CID 77168542) has the molecular formula C33H54N6O5Si2 and a molecular weight of 671.00 g/mol. Its IUPAC name is tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane
PubChem CID77168542
Molecular FormulaC33H54N6O5Si2
Molecular Weight671.00 g/mol
Exact Mass670.37
IUPAC Nametert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC1CCC(CO[Si](C)(C)C(C)(C)C)N1c1nc(-c2ccc([N+](=O)[O-])cc2)nc(N2CC3CCC(C2)O3)n1
InChIInChI=1S/C33H54N6O5Si2/c1-32(2,3)45(7,8)42-21-25-15-16-26(22-43-46(9,10)33(4,5)6)38(25)31-35-29(23-11-13-24(14-12-23)39(40)41)34-30(36-31)37-19-27-17-18-28(20-37)44-27/h11-14,25-28H,15-22H2,1-10H3
InChIKeyOVCRWBPPUASXCP-UHFFFAOYSA-N
XLogP7.20
TPSA115.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.00
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane (CID 77168542) is tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCC1CCC(CO[Si](C)(C)C(C)(C)C)N1c1nc(-c2ccc([N+](=O)[O-])cc2)nc(N2CC3CCC(C2)O3)n1.
What is the InChIKey of tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane?
The InChIKey is OVCRWBPPUASXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N6O5Si2/c1-32(2,3)45(7,8)42-21-25-15-16-26(22-43-46(9,10)33(4,5)6)38(25)31-35-29(23-11-13-24(14-12-23)39(40)41)34-30(36-31)37-19-27-17-18-28(20-37)44-27/h11-14,25-28H,15-22H2,1-10H3.
What are the key properties of tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane has a molecular weight of 671.00 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[4-(4-nitrophenyl)-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3,5-triazin-2-yl]pyrrolidin-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 77168542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).