tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane

C15H31NO4Si — CID 56641398

IUPACtert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane
SMILESCOC(CCC1=[N+]([O-])C[C@H](O[Si](C)(C)C(C)(C)C)C1)OC
InChIInChI=1S/C15H31NO4Si/c1-15(2,3)21(6,7)20-13-10-12(16(17)11-13)8-9-14(18-4)19-5/h13-14H,8-11H2,1-7H3/t13-/m1/s1
InChIKeyFDKWJAANNFOOPE-CYBMUJFWSA-N
MW317.50 g/mol
LogP3.13
Rot. Bonds7

About tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane

tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane (PubChem CID 56641398) has the molecular formula C15H31NO4Si and a molecular weight of 317.50 g/mol. Its IUPAC name is tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane
PubChem CID56641398
Molecular FormulaC15H31NO4Si
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Nametert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane
SMILESCOC(CCC1=[N+]([O-])C[C@H](O[Si](C)(C)C(C)(C)C)C1)OC
InChIInChI=1S/C15H31NO4Si/c1-15(2,3)21(6,7)20-13-10-12(16(17)11-13)8-9-14(18-4)19-5/h13-14H,8-11H2,1-7H3/t13-/m1/s1
InChIKeyFDKWJAANNFOOPE-CYBMUJFWSA-N
XLogP3.13
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-4-yl]oxy]-dimethylsilane
CID 102470285
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanethiol
CID 171781505
tert-butyl-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)oxy]-dimethylsilane
CID 139809790
2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]propane-1,3-diol
CID 155699527
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-ethyloxan-2-one
CID 58858618
cis-(3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclohexan-1-one
CID 11096852
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanol
CID 66698189
4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 15189735
[(1S)-3-bromocyclopent-3-en-1-yl]oxy-tert-butyl-dimethylsilane
CID 10880391
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-heptan-2-yl]pyrrolidin-2-one
CID 10733992
tert-butyl-dimethyl-[[(5R)-6-oxabicyclo[3.1.0]hexan-3-yl]oxy]silane
CID 89397580
4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 19385088

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane (CID 56641398) is tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane is COC(CCC1=[N+]([O-])C[C@H](O[Si](C)(C)C(C)(C)C)C1)OC.
What is the InChIKey of tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane?
The InChIKey is FDKWJAANNFOOPE-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H31NO4Si/c1-15(2,3)21(6,7)20-13-10-12(16(17)11-13)8-9-14(18-4)19-5/h13-14H,8-11H2,1-7H3/t13-/m1/s1.
What are the key properties of tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane?
tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane has a molecular weight of 317.50 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3R)-5-(3,3-dimethoxypropyl)-1-oxido-3,4-dihydro-2H-pyrrol-1-ium-3-yl]oxy]-dimethylsilane is sourced from PubChem (CID 56641398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).