[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium

C18H36NO2Si+ — CID 58637017

IUPAC[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium
SMILESCC[N+](CC)(CC)CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C18H36NO2Si/c1-9-19(10-2,11-3)14-15-12-16(13-17(15)20)21-22(7,8)18(4,5)6/h12,16H,9-11,13-14H2,1-8H3/q+1/t16-/m1/s1
InChIKeyGJOYRQSQPOFSNF-MRXNPFEDSA-N
MW326.58 g/mol
LogP4.15
Rot. Bonds7

About [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium

[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium (PubChem CID 58637017) has the molecular formula C18H36NO2Si+ and a molecular weight of 326.58 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium.

Molecular Properties

Compound Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium
PubChem CID58637017
Molecular FormulaC18H36NO2Si+
Molecular Weight326.58 g/mol
Exact Mass326.25
IUPAC Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium
SMILESCC[N+](CC)(CC)CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C18H36NO2Si/c1-9-19(10-2,11-3)14-15-12-16(13-17(15)20)21-22(7,8)18(4,5)6/h12,16H,9-11,13-14H2,1-8H3/q+1/t16-/m1/s1
InChIKeyGJOYRQSQPOFSNF-MRXNPFEDSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium?
The IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium (CID 58637017) is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium.
What is the SMILES notation for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium?
The canonical SMILES for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium is CC[N+](CC)(CC)CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium?
The InChIKey is GJOYRQSQPOFSNF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H36NO2Si/c1-9-19(10-2,11-3)14-15-12-16(13-17(15)20)21-22(7,8)18(4,5)6/h12,16H,9-11,13-14H2,1-8H3/q+1/t16-/m1/s1.
What are the key properties of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium?
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium has a molecular weight of 326.58 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]methyl-triethylazanium is sourced from PubChem (CID 58637017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).