sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

C10H13F2N2NaO6S — CID 161090628

IUPACsodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)C2COC2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H14F2N2O6S.Na/c11-10(12,6-4-19-5-6)8-2-1-7-3-13(8)9(15)14(7)20-21(16,17)18;/h6-8H,1-5H2,(H,16,17,18);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeyUHCUFWRRWIUKOB-WLYNEOFISA-M
MW350.28 g/mol
LogP-3.07
Rot. Bonds4

About sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate

sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (PubChem CID 161090628) has the molecular formula C10H13F2N2NaO6S and a molecular weight of 350.28 g/mol. Its IUPAC name is sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.

Molecular Properties

Compound Namesodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
PubChem CID161090628
Molecular FormulaC10H13F2N2NaO6S
Molecular Weight350.28 g/mol
Exact Mass350.04
IUPAC Namesodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)C2COC2)N1OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H14F2N2O6S.Na/c11-10(12,6-4-19-5-6)8-2-1-7-3-13(8)9(15)14(7)20-21(16,17)18;/h6-8H,1-5H2,(H,16,17,18);/q;+1/p-1/t7-,8+;/m1./s1
InChIKeyUHCUFWRRWIUKOB-WLYNEOFISA-M
XLogP-3.07
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 5-3.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151958386
sodium;[(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 157737160
(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-6-sulfanyl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 162690522
CID 175934679
CID 175934679
(7S,10R)-7-[difluoro(oxetan-3-yl)methyl]-5,5-dioxo-4,6-dioxa-5lambda6-thia-1,3-diazatricyclo[5.4.0.03,10]undecan-2-one
CID 175934680

Frequently Asked Questions

What is the IUPAC name of sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The IUPAC name of sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate (CID 161090628) is sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate.
What is the SMILES notation for sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The canonical SMILES for sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is O=C1N2C[C@@H](CC[C@H]2C(F)(F)C2COC2)N1OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
The InChIKey is UHCUFWRRWIUKOB-WLYNEOFISA-M. The full InChI is InChI=1S/C10H14F2N2O6S.Na/c11-10(12,6-4-19-5-6)8-2-1-7-3-13(8)9(15)14(7)20-21(16,17)18;/h6-8H,1-5H2,(H,16,17,18);/q;+1/p-1/t7-,8+;/m1./s1.
What are the key properties of sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate?
sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate has a molecular weight of 350.28 g/mol, XLogP of -3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate is sourced from PubChem (CID 161090628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).