trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C18H23BrN2O5SSi — CID 70463852

IUPACtrimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESC[Si](C)(C)OC(=O)C1(CBr)CN2C(=O)C(NC(=O)c3ccccc3)[C@H]2S(=O)C1
InChIInChI=1S/C18H23BrN2O5SSi/c1-28(2,3)26-17(24)18(9-19)10-21-15(23)13(16(21)27(25)11-18)20-14(22)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3,(H,20,22)/t13?,16-,18?,27?/m1/s1
InChIKeyACTFEAAYGOJRSN-GZTWVLOHSA-N
MW487.45 g/mol
LogP1.48
Rot. Bonds5

About trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70463852) has the molecular formula C18H23BrN2O5SSi and a molecular weight of 487.45 g/mol. Its IUPAC name is trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70463852
Molecular FormulaC18H23BrN2O5SSi
Molecular Weight487.45 g/mol
Exact Mass486.03
IUPAC Nametrimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESC[Si](C)(C)OC(=O)C1(CBr)CN2C(=O)C(NC(=O)c3ccccc3)[C@H]2S(=O)C1
InChIInChI=1S/C18H23BrN2O5SSi/c1-28(2,3)26-17(24)18(9-19)10-21-15(23)13(16(21)27(25)11-18)20-14(22)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3,(H,20,22)/t13?,16-,18?,27?/m1/s1
InChIKeyACTFEAAYGOJRSN-GZTWVLOHSA-N
XLogP1.48
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70463386
methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70500627
(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70463173
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70597250
trimethylsilyl (6S)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22809790
benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56609994
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
N-(1-methyl-5-oxopyrrolidin-3-yl)benzamide
CID 110736486
N-[5-(bromomethyl)-2-oxooxolan-3-yl]benzamide
CID 570114
methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008022
N-(4-oxopiperidin-1-yl)benzamide
CID 57261442

Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70463852) is trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is C[Si](C)(C)OC(=O)C1(CBr)CN2C(=O)C(NC(=O)c3ccccc3)[C@H]2S(=O)C1.
What is the InChIKey of trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is ACTFEAAYGOJRSN-GZTWVLOHSA-N. The full InChI is InChI=1S/C18H23BrN2O5SSi/c1-28(2,3)26-17(24)18(9-19)10-21-15(23)13(16(21)27(25)11-18)20-14(22)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3,(H,20,22)/t13?,16-,18?,27?/m1/s1.
What are the key properties of trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 487.45 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70463852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).