[(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury

C11H18ClHgNO3 — CID 10972363

IUPAC[(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OC[C@H]([Hg]Cl)[C@H]21
InChIInChI=1S/C11H18NO3.ClH.Hg/c1-11(2,3)15-10(13)12-6-4-9-8(12)5-7-14-9;;/h5,8-9H,4,6-7H2,1-3H3;1H;/q;;+1/p-1/t8-,9-;;/m1../s1
InChIKeyIXKAIQYYDSUCLI-UONRGADFSA-M
MW448.31 g/mol
LogP2.42
Rot. Bonds1

About [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury

[(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury (PubChem CID 10972363) has the molecular formula C11H18ClHgNO3 and a molecular weight of 448.31 g/mol. Its IUPAC name is [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury.

Molecular Properties

Compound Name[(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury
PubChem CID10972363
Molecular FormulaC11H18ClHgNO3
Molecular Weight448.31 g/mol
Exact Mass449.07
IUPAC Name[(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OC[C@H]([Hg]Cl)[C@H]21
InChIInChI=1S/C11H18NO3.ClH.Hg/c1-11(2,3)15-10(13)12-6-4-9-8(12)5-7-14-9;;/h5,8-9H,4,6-7H2,1-3H3;1H;/q;;+1/p-1/t8-,9-;;/m1../s1
InChIKeyIXKAIQYYDSUCLI-UONRGADFSA-M
XLogP2.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury with MolForge

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Related Compounds

tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 141197728
tert-butyl 2-(oxiran-2-yl)piperidine-1-carboxylate
CID 102537761
tert-butyl 6-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 160788675
tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
CID 25001209
tert-butyl (3aS,6aS)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 11492323
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768
tert-butyl 2-(hydroxymethyl)-3-methylpyrrolidine-1-carboxylate
CID 67085705
tert-butyl (2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylate
CID 141408169
tert-butyl (2R)-2-methoxyazetidine-1-carboxylate
CID 174358225
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury?
The IUPAC name of [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury (CID 10972363) is [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury.
What is the SMILES notation for [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury?
The canonical SMILES for [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury is CC(C)(C)OC(=O)N1CC[C@H]2OC[C@H]([Hg]Cl)[C@H]21.
What is the InChIKey of [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury?
The InChIKey is IXKAIQYYDSUCLI-UONRGADFSA-M. The full InChI is InChI=1S/C11H18NO3.ClH.Hg/c1-11(2,3)15-10(13)12-6-4-9-8(12)5-7-14-9;;/h5,8-9H,4,6-7H2,1-3H3;1H;/q;;+1/p-1/t8-,9-;;/m1../s1.
What are the key properties of [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury?
[(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury has a molecular weight of 448.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aR)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl]-chloromercury is sourced from PubChem (CID 10972363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).