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

C10H14BrNO6S — CID 70410900

IUPACmethyl (2S,5R,6R)-6-bromo-6-methoxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@](Br)(OC)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C10H14BrNO6S/c1-9(2)5(6(13)17-3)12-7(14)10(11,18-4)8(12)19(9,15)16/h5,8H,1-4H3/t5-,8+,10-/m0/s1
InChIKeyYRRXBLHQRQTXNH-LWELHUNNSA-N
MW356.19 g/mol
LogP-0.36
Rot. Bonds2

About 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

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 (PubChem CID 70410900) has the molecular formula C10H14BrNO6S and a molecular weight of 356.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2S,5R,6R)-6-bromo-6-methoxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70410900
Molecular FormulaC10H14BrNO6S
Molecular Weight356.19 g/mol
Exact Mass354.97
IUPAC Namemethyl (2S,5R,6R)-6-bromo-6-methoxy-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1N2C(=O)[C@](Br)(OC)[C@H]2S(=O)(=O)C1(C)C
InChIInChI=1S/C10H14BrNO6S/c1-9(2)5(6(13)17-3)12-7(14)10(11,18-4)8(12)19(9,15)16/h5,8H,1-4H3/t5-,8+,10-/m0/s1
InChIKeyYRRXBLHQRQTXNH-LWELHUNNSA-N
XLogP-0.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1N2C(=O)[C@](Br)(OC)[C@H]2S(=O)(=O)C1(C)C.
What is the InChIKey of 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?
The InChIKey is YRRXBLHQRQTXNH-LWELHUNNSA-N. The full InChI is InChI=1S/C10H14BrNO6S/c1-9(2)5(6(13)17-3)12-7(14)10(11,18-4)8(12)19(9,15)16/h5,8H,1-4H3/t5-,8+,10-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 356.19 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70410900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).