[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H16N2O5S — CID 90694718

IUPAC[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CCC2Cc2ccccc2)N1OS(=O)(=O)O
InChIInChI=1S/C13H16N2O5S/c16-13-14-9-12(15(13)20-21(17,18)19)7-6-11(14)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18,19)/t11?,12-/m1/s1
InChIKeyAIFVHVDJWZAYBE-PIJUOVFKSA-N
MW312.35 g/mol
LogP1.23
Rot. Bonds4

About [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90694718) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90694718
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CCC2Cc2ccccc2)N1OS(=O)(=O)O
InChIInChI=1S/C13H16N2O5S/c16-13-14-9-12(15(13)20-21(17,18)19)7-6-11(14)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18,19)/t11?,12-/m1/s1
InChIKeyAIFVHVDJWZAYBE-PIJUOVFKSA-N
XLogP1.23
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8-Fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
CID 159450830
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) 4-methylbenzenesulfonate
CID 21942033
(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 68044288
(2S)-7-oxo-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
CID 118508531
(2R,5R)-2-isocyano-6-(2-phenylethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
CID 140698291
(2-Benzyl-2-carbamoyl-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 153724104
2-Benzyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 153769031
(2S,5R)-2-benzyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]octan-7-one;carbon dioxide
CID 159221639
Sodium (8-fluoro-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) sulfate
CID 159450829
[(2S,5R)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166570959
[(2S,5S)-7-oxo-2-(2-phenylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174031761
(1-Methyl-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl) hydrogen sulfate
CID 177718780

Frequently Asked Questions

What is the IUPAC name of [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90694718) is [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CCC2Cc2ccccc2)N1OS(=O)(=O)O.
What is the InChIKey of [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is AIFVHVDJWZAYBE-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H16N2O5S/c16-13-14-9-12(15(13)20-21(17,18)19)7-6-11(14)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,17,18,19)/t11?,12-/m1/s1.
What are the key properties of [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 312.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-2-benzyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90694718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).