[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

C8H10N3O6S- — CID 172676096

IUPAC[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O
InChIInChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/p-1/t5-,6-/m0/s1
InChIKeyBISPBXFUKNXOQY-WDSKDSINSA-M
MW276.25 g/mol
LogP-1.70
Rot. Bonds3

About [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate

[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 172676096) has the molecular formula C8H10N3O6S- and a molecular weight of 276.25 g/mol. Its IUPAC name is [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Name[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID172676096
Molecular FormulaC8H10N3O6S-
Molecular Weight276.25 g/mol
Exact Mass276.03
IUPAC Name[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILESCC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O
InChIInChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/p-1/t5-,6-/m0/s1
InChIKeyBISPBXFUKNXOQY-WDSKDSINSA-M
XLogP-1.70
TPSA133.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-1.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 172676096) is [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is CC1=C[C@H]2CN(C(=O)N2OS(=O)(=O)[O-])[C@@H]1C(N)=O.
What is the InChIKey of [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is BISPBXFUKNXOQY-WDSKDSINSA-M. The full InChI is InChI=1S/C8H11N3O6S/c1-4-2-5-3-10(6(4)7(9)12)8(13)11(5)17-18(14,15)16/h2,5-6H,3H2,1H3,(H2,9,12)(H,14,15,16)/p-1/t5-,6-/m0/s1.
What are the key properties of [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
[(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 276.25 g/mol, XLogP of -1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-carbamoyl-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 172676096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).