[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C9H11F3N4O7S — CID 140934836

IUPAC[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O7S/c10-9(11,12)7(18)15(13)6(17)5-2-1-4-3-14(5)8(19)16(4)23-24(20,21)22/h4-5H,1-3,13H2,(H,20,21,22)/t4-,5+/m1/s1
InChIKeyPJXDYZZEOWZQDQ-UHNVWZDZSA-N
MW376.27 g/mol
LogP-1.22
Rot. Bonds3

About [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140934836) has the molecular formula C9H11F3N4O7S and a molecular weight of 376.27 g/mol. Its IUPAC name is [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140934836
Molecular FormulaC9H11F3N4O7S
Molecular Weight376.27 g/mol
Exact Mass376.03
IUPAC Name[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N4O7S/c10-9(11,12)7(18)15(13)6(17)5-2-1-4-3-14(5)8(19)16(4)23-24(20,21)22/h4-5H,1-3,13H2,(H,20,21,22)/t4-,5+/m1/s1
InChIKeyPJXDYZZEOWZQDQ-UHNVWZDZSA-N
XLogP-1.22
TPSA150.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[acetyl(amino)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934814
[(2S,5R)-2-[amino-(3-aminocyclobutanecarbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221216
[(2S,5R)-2-[amino(benzoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221327
[(2S,5R)-2-[amino-[3-(methylamino)cyclobutanecarbonyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221409
[(2S,5R)-2-[amino-(1-methylpyrrolidine-2-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 160892506
[2-[amino(2-methylbutanoyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221068
[(2S,5R)-2-[amino-[3-(dimethylamino)propanoyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 158863830
[(2S,5R)-2-[amino(morpholine-4-carbonyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 141453292
[2-[amino-(1,1-dioxothian-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934817
[2-[amino-(2-amino-2-phenylacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140934784
[(2R,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86694032
sodium [(2S,5R)-7-oxo-2-(2,2,2-trifluoroacetyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 160657759

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140934836) is [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NN(C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C(=O)C(F)(F)F.
What is the InChIKey of [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PJXDYZZEOWZQDQ-UHNVWZDZSA-N. The full InChI is InChI=1S/C9H11F3N4O7S/c10-9(11,12)7(18)15(13)6(17)5-2-1-4-3-14(5)8(19)16(4)23-24(20,21)22/h4-5H,1-3,13H2,(H,20,21,22)/t4-,5+/m1/s1.
What are the key properties of [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 376.27 g/mol, XLogP of -1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[amino-(2,2,2-trifluoroacetyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140934836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).