bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury

C16H32BrHgNO3Si — CID 14492003

IUPACbromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[Hg]Br
InChIInChI=1S/C16H32NO3Si.BrH.Hg/c1-12-13(20-21(8,9)16(5,6)7)10-11-17(12)14(18)19-15(2,3)4;;/h12-13H,1,10-11H2,2-9H3;1H;/q;;+1/p-1/t12-,13-;;/m1../s1
InChIKeyLXXLOVIIQBVPTD-SNFSYSBXSA-M
MW595.02 g/mol
LogP5.20
Rot. Bonds4

About bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury

bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury (PubChem CID 14492003) has the molecular formula C16H32BrHgNO3Si and a molecular weight of 595.02 g/mol. Its IUPAC name is bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury.

Molecular Properties

Compound Namebromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury
PubChem CID14492003
Molecular FormulaC16H32BrHgNO3Si
Molecular Weight595.02 g/mol
Exact Mass595.10
IUPAC Namebromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[Hg]Br
InChIInChI=1S/C16H32NO3Si.BrH.Hg/c1-12-13(20-21(8,9)16(5,6)7)10-11-17(12)14(18)19-15(2,3)4;;/h12-13H,1,10-11H2,2-9H3;1H;/q;;+1/p-1/t12-,13-;;/m1../s1
InChIKeyLXXLOVIIQBVPTD-SNFSYSBXSA-M
XLogP5.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.02
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 101247389
tert-butyl (2R,4S)-4-[(2-methylpropan-2-yl)oxy]-2-trimethylsilylpyrrolidine-1-carboxylate
CID 135017071
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate
CID 5323982
tert-butyl (3R)-2-trimethylsilyl-3-trimethylsilyloxypyrrolidine-1-carboxylate
CID 10947531
(2R,4R)-4-(tert-butyldimethylsilyloxy)-1-(tert-butoxycarbonyl)-2-methylpyrrolidine
CID 10979991
N-t-Butoxycarbonyl-4(R)-t-butyldimethylsilyloxy-2(S)-azidomethylpyrrolidin
CID 14117018
Tert-butyl 3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 14436246
Tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 14629878
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 14629879
(2S,4R)-4-(tert-butyldimethylsilyloxy)-1-(tert-butoxycarbonyl)-2-methoxymethylpyrrolidine
CID 15117246
tert-Butyl (2S,4R)-4-((tert-butyldimethylsilyl)oxy)-2-methylpyrrolidine-1-carboxylate
CID 15117261

Frequently Asked Questions

What is the IUPAC name of bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury?
The IUPAC name of bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury (CID 14492003) is bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury.
What is the SMILES notation for bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury?
The canonical SMILES for bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury is CC(C)(C)OC(=O)N1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[Hg]Br.
What is the InChIKey of bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury?
The InChIKey is LXXLOVIIQBVPTD-SNFSYSBXSA-M. The full InChI is InChI=1S/C16H32NO3Si.BrH.Hg/c1-12-13(20-21(8,9)16(5,6)7)10-11-17(12)14(18)19-15(2,3)4;;/h12-13H,1,10-11H2,2-9H3;1H;/q;;+1/p-1/t12-,13-;;/m1../s1.
What are the key properties of bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury?
bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury has a molecular weight of 595.02 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]mercury is sourced from PubChem (CID 14492003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).