benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H21BrN2O6S — CID 88683489

IUPACbenzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCONC[C@@]1(Br)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@@H]21
InChIInChI=1S/C17H21BrN2O6S/c1-16(2)12(13(21)26-9-11-7-5-4-6-8-11)20-14(22)17(18,10-19-25-3)15(20)27(16,23)24/h4-8,12,15,19H,9-10H2,1-3H3/t12-,15+,17+/m0/s1
InChIKeyZQXQPTLVKQOENH-XGWLTEMNSA-N
MW461.33 g/mol
LogP0.76
Rot. Bonds6

About benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88683489) has the molecular formula C17H21BrN2O6S and a molecular weight of 461.33 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID88683489
Molecular FormulaC17H21BrN2O6S
Molecular Weight461.33 g/mol
Exact Mass460.03
IUPAC Namebenzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCONC[C@@]1(Br)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@@H]21
InChIInChI=1S/C17H21BrN2O6S/c1-16(2)12(13(21)26-9-11-7-5-4-6-8-11)20-14(22)17(18,10-19-25-3)15(20)27(16,23)24/h4-8,12,15,19H,9-10H2,1-3H3/t12-,15+,17+/m0/s1
InChIKeyZQXQPTLVKQOENH-XGWLTEMNSA-N
XLogP0.76
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88686102
(4-nitrophenyl)methyl (2S,5R)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98044954
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073
benzyl (2S,5R,6R)-3,3,6-trimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70512655
benzyl (2S,5R,6R)-6-(chloromethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22823750
methyl (2S,5R,6R)-6-bromo-6-methoxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70410900
benzyl (2S,5R)-6-bromo-6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54562123
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylaminomethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13270147
benzyl (2S,5R,6S)-6-bromo-6-(fluoromethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70432308
benzyl (2S,5R,6S)-6-bromo-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587817
benzyl (2S,5R,6S)-3,3-dimethyl-4,4,7-trioxo-6-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70464246
benzyl (2S,5R)-6-(bromomethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70430740

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88683489) is benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CONC[C@@]1(Br)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@@H]21.
What is the InChIKey of benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ZQXQPTLVKQOENH-XGWLTEMNSA-N. The full InChI is InChI=1S/C17H21BrN2O6S/c1-16(2)12(13(21)26-9-11-7-5-4-6-8-11)20-14(22)17(18,10-19-25-3)15(20)27(16,23)24/h4-8,12,15,19H,9-10H2,1-3H3/t12-,15+,17+/m0/s1.
What are the key properties of benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 461.33 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,5R,6R)-6-bromo-6-[(methoxyamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88683489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).