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

C15H15F3N4O6S — CID 166061078

IUPAC[(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H15F3N4O6S/c16-15(17,18)9-3-1-8(2-4-9)13(23)20-12(19)11-6-5-10-7-21(11)14(24)22(10)28-29(25,26)27/h1-4,10-11H,5-7H2,(H2,19,20,23)(H,25,26,27)/t10-,11+/m1/s1
InChIKeyQVGVLNUDJQBBTE-MNOVXSKESA-N
MW436.37 g/mol
LogP1.21
Rot. Bonds4

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

[(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166061078) has the molecular formula C15H15F3N4O6S and a molecular weight of 436.37 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID166061078
Molecular FormulaC15H15F3N4O6S
Molecular Weight436.37 g/mol
Exact Mass436.07
IUPAC Name[(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H15F3N4O6S/c16-15(17,18)9-3-1-8(2-4-9)13(23)20-12(19)11-6-5-10-7-21(11)14(24)22(10)28-29(25,26)27/h1-4,10-11H,5-7H2,(H2,19,20,23)(H,25,26,27)/t10-,11+/m1/s1
InChIKeyQVGVLNUDJQBBTE-MNOVXSKESA-N
XLogP1.21
TPSA142.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 51.21
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)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166061078) is [(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)c1ccc(C(F)(F)F)cc1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QVGVLNUDJQBBTE-MNOVXSKESA-N. The full InChI is InChI=1S/C15H15F3N4O6S/c16-15(17,18)9-3-1-8(2-4-9)13(23)20-12(19)11-6-5-10-7-21(11)14(24)22(10)28-29(25,26)27/h1-4,10-11H,5-7H2,(H2,19,20,23)(H,25,26,27)/t10-,11+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 436.37 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[N'-[4-(trifluoromethyl)benzoyl]carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166061078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).