acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury

C22H35HgNO5Si — CID 135013651

IUPACacetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury
SMILESCC(=O)O[Hg]CC1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H32NO3Si.C2H4O2.Hg/c1-15-16(2)21(13-18(15)24-25(6,7)20(3,4)5)19(22)23-14-17-11-9-8-10-12-17;1-2(3)4;/h8-12,15-16,18H,2,13-14H2,1,3-7H3;1H3,(H,3,4);/q;;+1/p-1/t15-,16?,18+;;/m1../s1
InChIKeyIABRUKMVAWEKKA-UYYJHVIYSA-M
MW622.20 g/mol
LogP5.01
Rot. Bonds7

About acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury

acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury (PubChem CID 135013651) has the molecular formula C22H35HgNO5Si and a molecular weight of 622.20 g/mol. Its IUPAC name is acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury.

Molecular Properties

Compound Nameacetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury
PubChem CID135013651
Molecular FormulaC22H35HgNO5Si
Molecular Weight622.20 g/mol
Exact Mass623.20
IUPAC Nameacetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury
SMILESCC(=O)O[Hg]CC1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H32NO3Si.C2H4O2.Hg/c1-15-16(2)21(13-18(15)24-25(6,7)20(3,4)5)19(22)23-14-17-11-9-8-10-12-17;1-2(3)4;/h8-12,15-16,18H,2,13-14H2,1,3-7H3;1H3,(H,3,4);/q;;+1/p-1/t15-,16?,18+;;/m1../s1
InChIKeyIABRUKMVAWEKKA-UYYJHVIYSA-M
XLogP5.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.20
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4S,5S)-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 70307052
benzyl (3S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(fluoromethyl)-2-oxopyrrolidine-1-carboxylate
CID 91451662
Benzyl 3-acetyloxypyrrolidine-1-carboxylate
CID 15086786
benzyl (4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15941022
Benzyl 2-propan-2-ylpyrrolidine-1-carboxylate
CID 17859350
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
benzyl (2S)-2-propan-2-ylpyrrolidine-1-carboxylate
CID 59963031
BenZyl 4-[(t-butyldimethylsilyl)oxy]piperidine-1-carboxylate
CID 101381363
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbonochloridoylpyrrolidine-1-carboxylate
CID 134955827
(4R,5S)-4-methyl-3-(2-methylpropanoyl)-5-phenyl-1,3-oxazolidin-2-one
CID 357742
(2S,3S,4S)-3-(tert-Butyl-dimethyl-silanyloxy)-4-fluoro-pyrrolidine-1,2-dicarboxylic acid dibenzyl ester
CID 68283592

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury?
The IUPAC name of acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury (CID 135013651) is acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury.
What is the SMILES notation for acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury?
The canonical SMILES for acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury is CC(=O)O[Hg]CC1[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccccc1.
What is the InChIKey of acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury?
The InChIKey is IABRUKMVAWEKKA-UYYJHVIYSA-M. The full InChI is InChI=1S/C20H32NO3Si.C2H4O2.Hg/c1-15-16(2)21(13-18(15)24-25(6,7)20(3,4)5)19(22)23-14-17-11-9-8-10-12-17;1-2(3)4;/h8-12,15-16,18H,2,13-14H2,1,3-7H3;1H3,(H,3,4);/q;;+1/p-1/t15-,16?,18+;;/m1../s1.
What are the key properties of acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury?
acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury has a molecular weight of 622.20 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]mercury is sourced from PubChem (CID 135013651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).