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

C10H12N4O6S — CID 142314436

IUPAC[(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILES[NH3+]C[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C10H12N4O6S/c11-4-8-7(9-12-1-2-19-9)3-6-5-13(8)10(15)14(6)20-21(16,17)18/h1-3,6,8H,4-5,11H2,(H,16,17,18)/t6-,8-/m1/s1
InChIKeyUGDSSDCOIYLNAW-HTRCEHHLSA-N
MW316.30 g/mol
LogP-1.82
Rot. Bonds4

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

[(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (PubChem CID 142314436) has the molecular formula C10H12N4O6S and a molecular weight of 316.30 g/mol. Its IUPAC name is [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
PubChem CID142314436
Molecular FormulaC10H12N4O6S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name[(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
SMILES[NH3+]C[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C10H12N4O6S/c11-4-8-7(9-12-1-2-19-9)3-6-5-13(8)10(15)14(6)20-21(16,17)18/h1-3,6,8H,4-5,11H2,(H,16,17,18)/t6-,8-/m1/s1
InChIKeyUGDSSDCOIYLNAW-HTRCEHHLSA-N
XLogP-1.82
TPSA143.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 5-1.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate with MolForge

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Launch Full Analysis

Related Compounds

Sodium [4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 122668324
[4-(1,3-Oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 122668325
bis[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate;2,2,2-trifluoroacetic acid
CID 134362762
[(2S,5R)-2-(aminomethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 134362766
6-(1,1-Difluoro-2-oxopropoxy)-3-(1,3-oxazol-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 135298763
(2S,5S)-2-(hydroxymethyl)-3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122590169
(2S,5R)-2-(hydroxymethyl)-3-(1,3-oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122597242
4-(1,3-Oxazol-2-yl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122668420
Bis[3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 122673392
[3-(1,3-Oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 122673393
Bis[4-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 122673471
5-(1,3-oxazol-2-yl)-3-(prop-2-enoxyamino)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 122673560

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The IUPAC name of [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate (CID 142314436) is [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate.
What is the SMILES notation for [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The canonical SMILES for [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is [NH3+]C[C@@H]1C(c2ncco2)=C[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].
What is the InChIKey of [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
The InChIKey is UGDSSDCOIYLNAW-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H12N4O6S/c11-4-8-7(9-12-1-2-19-9)3-6-5-13(8)10(15)14(6)20-21(16,17)18/h1-3,6,8H,4-5,11H2,(H,16,17,18)/t6-,8-/m1/s1.
What are the key properties of [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate?
[(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate has a molecular weight of 316.30 g/mol, XLogP of -1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(azaniumylmethyl)-3-(1,3-oxazol-2-yl)-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate is sourced from PubChem (CID 142314436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).