3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane

C25H36N2OSi — CID 140943972

IUPAC3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCCCN1CC[C@H]2CNC[C@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H36N2OSi/c1-25(2,3)29(22-11-6-4-7-12-22,23-13-8-5-9-14-23)28-18-10-16-27-17-15-21-19-26-20-24(21)27/h4-9,11-14,21,24,26H,10,15-20H2,1-3H3/t21-,24+/m0/s1
InChIKeyWBRLQDGYQGIBBD-XUZZJYLKSA-N
MW408.66 g/mol
LogP3.25
Rot. Bonds7

About 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane

3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane (PubChem CID 140943972) has the molecular formula C25H36N2OSi and a molecular weight of 408.66 g/mol. Its IUPAC name is 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane
PubChem CID140943972
Molecular FormulaC25H36N2OSi
Molecular Weight408.66 g/mol
Exact Mass408.26
IUPAC Name3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane
SMILESCC(C)(C)[Si](OCCCN1CC[C@H]2CNC[C@H]21)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H36N2OSi/c1-25(2,3)29(22-11-6-4-7-12-22,23-13-8-5-9-14-23)28-18-10-16-27-17-15-21-19-26-20-24(21)27/h4-9,11-14,21,24,26H,10,15-20H2,1-3H3/t21-,24+/m0/s1
InChIKeyWBRLQDGYQGIBBD-XUZZJYLKSA-N
XLogP3.25
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.66
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

3-(2,3,3a,4,5,6-hexahydropyrrolo[2,3-c]pyridin-1-yl)propoxy-tert-butyl-diphenylsilane
CID 175749325
3-bromopropoxy-tert-butyl-diphenylsilane
CID 11245865
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol;propane-1,3-diol
CID 161331009
2-cyclopropyl-1-(3-phenoxypropyl)piperazine
CID 64833541
2-[4-(3-bromopropyl)piperazin-1-yl]ethoxy-tert-butyl-diphenylsilane
CID 53423592
2-[4-[tert-butyl(diphenyl)silyl]oxybutoxy]ethanol
CID 156707018
[(3S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]methanol
CID 178119164
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
tert-butyl-(10-iododecoxy)-diphenylsilane
CID 10994946
tert-butyl-(5-iodopentoxy)-diphenylsilane
CID 10003991
8-bromooctoxy-tert-butyl-diphenylsilane
CID 22444390

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane?
The IUPAC name of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane (CID 140943972) is 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane?
The canonical SMILES for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane is CC(C)(C)[Si](OCCCN1CC[C@H]2CNC[C@H]21)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane?
The InChIKey is WBRLQDGYQGIBBD-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H36N2OSi/c1-25(2,3)29(22-11-6-4-7-12-22,23-13-8-5-9-14-23)28-18-10-16-27-17-15-21-19-26-20-24(21)27/h4-9,11-14,21,24,26H,10,15-20H2,1-3H3/t21-,24+/m0/s1.
What are the key properties of 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane?
3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane has a molecular weight of 408.66 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 140943972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).