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

C7H8N3NaO5S — CID 140655768

IUPACsodium [(2R,5S)-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)[O-].[Na+]
InChIInChI=1S/C7H9N3O5S.Na/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14;/h5-6H,2-4H2,(H,12,13,14);/q;+1/p-1/t5-,6-;/m0./s1
InChIKeyIWEBAQTYZKYEGJ-GEMLJDPKSA-M
MW269.21 g/mol
LogP-3.47
Rot. Bonds2

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

sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 140655768) has the molecular formula C7H8N3NaO5S and a molecular weight of 269.21 g/mol. Its IUPAC name is sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID140655768
Molecular FormulaC7H8N3NaO5S
Molecular Weight269.21 g/mol
Exact Mass269.01
IUPAC Namesodium [(2R,5S)-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)[O-].[Na+]
InChIInChI=1S/C7H9N3O5S.Na/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14;/h5-6H,2-4H2,(H,12,13,14);/q;+1/p-1/t5-,6-;/m0./s1
InChIKeyIWEBAQTYZKYEGJ-GEMLJDPKSA-M
XLogP-3.47
TPSA94.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-3.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

ANT3310 sodium
CID 153516440
sodium [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 153516437
WCK-4234 sodium
CID 71535518
sodium [(2S,5R)-2-(fluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 158278533
sodium;[(2S,5R)-7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160201452
sodium;[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161357724
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
Pilabactam
CID 146346770
(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

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 140655768) is sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2R,5S)-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)[O-].[Na+].
What is the InChIKey of sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is IWEBAQTYZKYEGJ-GEMLJDPKSA-M. The full InChI is InChI=1S/C7H9N3O5S.Na/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14;/h5-6H,2-4H2,(H,12,13,14);/q;+1/p-1/t5-,6-;/m0./s1.
What are the key properties of sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 269.21 g/mol, XLogP of -3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 140655768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).