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

C9H12F3N3O8S2 — CID 175844311

IUPAC[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H12F3N3O8S2/c10-9(11,12)4-24(18,19)14(5-16)7-2-1-6-3-13(7)8(17)15(6)23-25(20,21)22/h5-7H,1-4H2,(H,20,21,22)/t6-,7+/m1/s1
InChIKeyFZQBAFUZHIWMKD-RQJHMYQMSA-N
MW411.34 g/mol
LogP-0.70
Rot. Bonds6

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

[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 175844311) has the molecular formula C9H12F3N3O8S2 and a molecular weight of 411.34 g/mol. Its IUPAC name is [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID175844311
Molecular FormulaC9H12F3N3O8S2
Molecular Weight411.34 g/mol
Exact Mass411.00
IUPAC Name[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C9H12F3N3O8S2/c10-9(11,12)4-24(18,19)14(5-16)7-2-1-6-3-13(7)8(17)15(6)23-25(20,21)22/h5-7H,1-4H2,(H,20,21,22)/t6-,7+/m1/s1
InChIKeyFZQBAFUZHIWMKD-RQJHMYQMSA-N
XLogP-0.70
TPSA141.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(5R)-7-oxo-2-sulfamoyl-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172433364
[(2R,5R)-7-oxo-2-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162649357
(2S,5R)-2-[formyl(trifluoromethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octane-6-sulfonic acid
CID 175844326
sodium;N-[(2S,5R)-7-oxo-1-aza-6-azanidabicyclo[3.2.1]octan-2-yl]-N-(2,2,2-trifluoroethylsulfonyl)formamide;sulfuric acid
CID 175844331
[(2S,5R)-2-[ethylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844303
[(2S,5R)-2-[formyl(2-piperidin-1-ylethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844307
[(2S,5R)-2-[formyl-[(3S)-1-methylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844309
[(2S,5R)-2-[formyl-[(3R)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844313
[(2S,5R)-2-[formyl-[(3S)-1-methylsulfonylpyrrolidin-3-yl]sulfonylamino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844316
[(2S,5R)-2-[formyl(propan-2-ylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844317
[(2S,5R)-2-[tert-butylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175844318
sodium [(2S,5R)-2-[cyclopropylsulfonyl(formyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 175844333

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 175844311) is [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=CN([C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is FZQBAFUZHIWMKD-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H12F3N3O8S2/c10-9(11,12)4-24(18,19)14(5-16)7-2-1-6-3-13(7)8(17)15(6)23-25(20,21)22/h5-7H,1-4H2,(H,20,21,22)/t6-,7+/m1/s1.
What are the key properties of [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 411.34 g/mol, XLogP of -0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[formyl(2,2,2-trifluoroethylsulfonyl)amino]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 175844311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).