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

C10H14F2N2O6S — CID 151958386

IUPAC[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)C2COC2)N1OS(=O)(=O)O
InChIInChI=1S/C10H14F2N2O6S/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)/t7-,8+/m1/s1
InChIKeyTYCVQIUXDYAYEL-SFYZADRCSA-N
MW328.29 g/mol
LogP0.27
Rot. Bonds4

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

[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 151958386) has the molecular formula C10H14F2N2O6S and a molecular weight of 328.29 g/mol. Its IUPAC name is [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID151958386
Molecular FormulaC10H14F2N2O6S
Molecular Weight328.29 g/mol
Exact Mass328.05
IUPAC Name[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2C(F)(F)C2COC2)N1OS(=O)(=O)O
InChIInChI=1S/C10H14F2N2O6S/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)/t7-,8+/m1/s1
InChIKeyTYCVQIUXDYAYEL-SFYZADRCSA-N
XLogP0.27
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-(1,1-difluoro-2-methoxyethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150761317
sodium;[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 161090628
(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 [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 151958386) is [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2C(F)(F)C2COC2)N1OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is TYCVQIUXDYAYEL-SFYZADRCSA-N. The full InChI is InChI=1S/C10H14F2N2O6S/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)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 328.29 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[difluoro(oxetan-3-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 151958386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).