methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H28BrNO4S2Si — CID 154413243

IUPACmethyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(CCBr)SS[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C17H28BrNO4S2Si/c1-10(23-26(6,7)17(2,3)4)12-14(20)19-13(16(21)22-5)11(8-9-18)24-25-15(12)19/h10,12,15H,8-9H2,1-7H3/t10-,12+,15-/m1/s1
InChIKeyTUBXGRIOETYNKP-IFUGULHKSA-N
MW482.54 g/mol
LogP4.75
Rot. Bonds6

About methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154413243) has the molecular formula C17H28BrNO4S2Si and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154413243
Molecular FormulaC17H28BrNO4S2Si
Molecular Weight482.54 g/mol
Exact Mass481.04
IUPAC Namemethyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(CCBr)SS[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12
InChIInChI=1S/C17H28BrNO4S2Si/c1-10(23-26(6,7)17(2,3)4)12-14(20)19-13(16(21)22-5)11(8-9-18)24-25-15(12)19/h10,12,15H,8-9H2,1-7H3/t10-,12+,15-/m1/s1
InChIKeyTUBXGRIOETYNKP-IFUGULHKSA-N
XLogP4.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154413243) is methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(CCBr)SS[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N12.
What is the InChIKey of methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is TUBXGRIOETYNKP-IFUGULHKSA-N. The full InChI is InChI=1S/C17H28BrNO4S2Si/c1-10(23-26(6,7)17(2,3)4)12-14(20)19-13(16(21)22-5)11(8-9-18)24-25-15(12)19/h10,12,15H,8-9H2,1-7H3/t10-,12+,15-/m1/s1.
What are the key properties of methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,7S)-3-(2-bromoethyl)-7-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154413243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).