[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine

C13H24N4O5S — CID 175876626

IUPAC[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine
SMILESCCN(CC)CC.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9N3O5S.C6H15N/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;1-4-7(5-2)6-3/h5-6H,1-2,4H2,(H,12,13,14);4-6H2,1-3H3/t5-,6+;/m0./s1
InChIKeyDYBILYFJFRBQOY-RIHPBJNCSA-N
MW348.43 g/mol
LogP0.86
Rot. Bonds5

About [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine

[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine (PubChem CID 175876626) has the molecular formula C13H24N4O5S and a molecular weight of 348.43 g/mol. Its IUPAC name is [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine
PubChem CID175876626
Molecular FormulaC13H24N4O5S
Molecular Weight348.43 g/mol
Exact Mass348.15
IUPAC Name[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine
SMILESCCN(CC)CC.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9N3O5S.C6H15N/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;1-4-7(5-2)6-3/h5-6H,1-2,4H2,(H,12,13,14);4-6H2,1-3H3/t5-,6+;/m0./s1
InChIKeyDYBILYFJFRBQOY-RIHPBJNCSA-N
XLogP0.86
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine with MolForge

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Launch Full Analysis

Related Compounds

WCK-4234 sodium
CID 71535518
(2S,5R)-6-hydroxy-7-oxo-1,6-diaza-bicyclo[3.2.1]octane-2-carbonitrile
CID 90088586
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71535519
[(2R,5R)-2-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 68044296
(2-Methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 77399995
(2-Cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 78102468
[(5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89444887
[(2S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89452683
(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonitrile
CID 89452807
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] N-oxosulfamate
CID 90088587

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine?
The IUPAC name of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine (CID 175876626) is [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine.
What is the SMILES notation for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine?
The canonical SMILES for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine is CCN(CC)CC.N#C[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine?
The InChIKey is DYBILYFJFRBQOY-RIHPBJNCSA-N. The full InChI is InChI=1S/C7H9N3O5S.C6H15N/c8-3-5-1-2-6-4-9(5)7(11)10(6)15-16(12,13)14;1-4-7(5-2)6-3/h5-6H,1-2,4H2,(H,12,13,14);4-6H2,1-3H3/t5-,6+;/m0./s1.
What are the key properties of [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine?
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine has a molecular weight of 348.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N,N-diethylethanamine is sourced from PubChem (CID 175876626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).