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

C15H26N4O5S — CID 123390797

IUPAC(dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)ON(CCCC)CCCC
InChIInChI=1S/C15H26N4O5S/c1-4-6-10-17(11-7-5-2)23-25(21,22)24-19-13-8-9-14(16-3)18(12-13)15(19)20/h13-14H,4-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyWRRAIROOAFRYAI-KGLIPLIRSA-N
MW374.46 g/mol
LogP2.14
Rot. Bonds10

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

(dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 123390797) has the molecular formula C15H26N4O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Name(dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID123390797
Molecular FormulaC15H26N4O5S
Molecular Weight374.46 g/mol
Exact Mass374.16
IUPAC Name(dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILES[C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)ON(CCCC)CCCC
InChIInChI=1S/C15H26N4O5S/c1-4-6-10-17(11-7-5-2)23-25(21,22)24-19-13-8-9-14(16-3)18(12-13)15(19)20/h13-14H,4-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyWRRAIROOAFRYAI-KGLIPLIRSA-N
XLogP2.14
TPSA83.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] 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

ANT3310 sodium
CID 153516440
sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162666673
Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
CID 155552806
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
[(2S,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 150265301
[(2R,5R)-2-fluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 150265302
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) methanesulfonate
CID 21942133
[(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
butylamino [(2S,5S)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 117623148
butylamino [(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 117623151

Frequently Asked Questions

What is the IUPAC name of (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 123390797) is (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is [C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)ON(CCCC)CCCC.
What is the InChIKey of (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is WRRAIROOAFRYAI-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H26N4O5S/c1-4-6-10-17(11-7-5-2)23-25(21,22)24-19-13-8-9-14(16-3)18(12-13)15(19)20/h13-14H,4-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
(dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 374.46 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (dibutylamino) [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 123390797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).