[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H13F2N5O6S — CID 170348577

IUPAC[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)c1ccc(F)c(F)n1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H13F2N5O6S/c14-7-2-3-8(17-10(7)15)12(21)18-11(16)9-4-1-6-5-19(9)13(22)20(6)26-27(23,24)25/h2-3,6,9H,1,4-5H2,(H2,16,18,21)(H,23,24,25)/t6-,9+/m1/s1
InChIKeyYGZRURMJHIAYNC-MUWHJKNJSA-N
MW405.34 g/mol
LogP0.07
Rot. Bonds4

About [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 170348577) has the molecular formula C13H13F2N5O6S and a molecular weight of 405.34 g/mol. Its IUPAC name is [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID170348577
Molecular FormulaC13H13F2N5O6S
Molecular Weight405.34 g/mol
Exact Mass405.06
IUPAC Name[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)c1ccc(F)c(F)n1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H13F2N5O6S/c14-7-2-3-8(17-10(7)15)12(21)18-11(16)9-4-1-6-5-19(9)13(22)20(6)26-27(23,24)25/h2-3,6,9H,1,4-5H2,(H2,16,18,21)(H,23,24,25)/t6-,9+/m1/s1
InChIKeyYGZRURMJHIAYNC-MUWHJKNJSA-N
XLogP0.07
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-2-[N-[2-(diaminomethylideneamino)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348492
[(2S,5R)-2-[N-[(3S)-1-methylpyrrolidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348787
[(2S,5R)-7-oxo-2-[N-(2-piperidin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348603
[(2S,5R)-7-oxo-2-[N-(2-piperazin-1-ylacetyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348791
[(2S,5R)-2-[N-(4-acetamidocyclohexanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348605
[2-[N-(3-acetamidocyclopentanecarbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348666
[(2S,5R)-2-[N-(azepane-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348487
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804
[(2S,5R)-2-[N-(1-acetylazepane-3-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348450
[(2S,5R)-2-[N-[(3S)-1-acetylpiperidine-3-carbonyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348747
sodium [(2S,5R)-7-oxo-2-[N-(3-pyridin-2-ylpropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061172
[2-[N-[2-(4-methylpiperidin-4-yl)acetyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348496

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 170348577) is [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is [H]/N=C(\NC(=O)c1ccc(F)c(F)n1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is YGZRURMJHIAYNC-MUWHJKNJSA-N. The full InChI is InChI=1S/C13H13F2N5O6S/c14-7-2-3-8(17-10(7)15)12(21)18-11(16)9-4-1-6-5-19(9)13(22)20(6)26-27(23,24)25/h2-3,6,9H,1,4-5H2,(H2,16,18,21)(H,23,24,25)/t6-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 405.34 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N-(5,6-difluoropyridine-2-carbonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 170348577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).