[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

C11H17F3N4O9S — CID 73386747

IUPAC[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESNCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N4O7S.C2HF3O2/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18;3-2(4,5)1(6)7/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18);(H,6,7)/t6-,7+;/m1./s1
InChIKeyZERMEKPOKVBFDA-HHQFNNIRSA-N
MW438.34 g/mol
LogP-1.37
Rot. Bonds6

About [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (PubChem CID 73386747) has the molecular formula C11H17F3N4O9S and a molecular weight of 438.34 g/mol. Its IUPAC name is [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
PubChem CID73386747
Molecular FormulaC11H17F3N4O9S
Molecular Weight438.34 g/mol
Exact Mass438.07
IUPAC Name[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESNCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C9H16N4O7S.C2HF3O2/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18;3-2(4,5)1(6)7/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18);(H,6,7)/t6-,7+;/m1./s1
InChIKeyZERMEKPOKVBFDA-HHQFNNIRSA-N
XLogP-1.37
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (CID 73386747) is [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is ZERMEKPOKVBFDA-HHQFNNIRSA-N. The full InChI is InChI=1S/C9H16N4O7S.C2HF3O2/c10-3-4-19-11-8(14)7-2-1-6-5-12(7)9(15)13(6)20-21(16,17)18;3-2(4,5)1(6)7/h6-7H,1-5,10H2,(H,11,14)(H,16,17,18);(H,6,7)/t6-,7+;/m1./s1.
What are the key properties of [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 438.34 g/mol, XLogP of -1.37, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73386747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).