[(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H14F2N4O6S — CID 172817620

IUPAC[(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)c1ccc(F)c(F)c1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H14F2N4O6S/c15-9-3-1-7(5-10(9)16)13(21)18-12(17)11-4-2-8-6-19(11)14(22)20(8)26-27(23,24)25/h1,3,5,8,11H,2,4,6H2,(H2,17,18,21)(H,23,24,25)/t8-,11+/m1/s1
InChIKeyTUBIRFSAMYCXNE-KCJUWKMLSA-N
MW404.35 g/mol
LogP0.47
Rot. Bonds4

About [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172817620) has the molecular formula C14H14F2N4O6S and a molecular weight of 404.35 g/mol. Its IUPAC name is [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172817620
Molecular FormulaC14H14F2N4O6S
Molecular Weight404.35 g/mol
Exact Mass404.06
IUPAC Name[(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)c1ccc(F)c(F)c1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H14F2N4O6S/c15-9-3-1-7(5-10(9)16)13(21)18-12(17)11-4-2-8-6-19(11)14(22)20(8)26-27(23,24)25/h1,3,5,8,11H,2,4,6H2,(H2,17,18,21)(H,23,24,25)/t8-,11+/m1/s1
InChIKeyTUBIRFSAMYCXNE-KCJUWKMLSA-N
XLogP0.47
TPSA142.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172817620) is [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)c1ccc(F)c(F)c1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is TUBIRFSAMYCXNE-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H14F2N4O6S/c15-9-3-1-7(5-10(9)16)13(21)18-12(17)11-4-2-8-6-19(11)14(22)20(8)26-27(23,24)25/h1,3,5,8,11H,2,4,6H2,(H2,17,18,21)(H,23,24,25)/t8-,11+/m1/s1.
What are the key properties of [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 404.35 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[N'-(3,4-difluorobenzoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172817620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).