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

C10H13F3N4O6S — CID 170519353

IUPAC[(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)CC(F)(F)F)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H13F3N4O6S/c11-10(12,13)3-7(18)15-8(14)6-2-1-5-4-16(6)9(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,14,15,18)(H,20,21,22)/t5-,6?/m1/s1
InChIKeyQOJWTELMYKKROC-LWOQYNTDSA-N
MW374.30 g/mol
LogP0.04
Rot. Bonds4

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

[(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 170519353) has the molecular formula C10H13F3N4O6S and a molecular weight of 374.30 g/mol. Its IUPAC name is [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID170519353
Molecular FormulaC10H13F3N4O6S
Molecular Weight374.30 g/mol
Exact Mass374.05
IUPAC Name[(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[H]/N=C(\NC(=O)CC(F)(F)F)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H13F3N4O6S/c11-10(12,13)3-7(18)15-8(14)6-2-1-5-4-16(6)9(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,14,15,18)(H,20,21,22)/t5-,6?/m1/s1
InChIKeyQOJWTELMYKKROC-LWOQYNTDSA-N
XLogP0.04
TPSA140.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

sodium (2s,5r)-2-[N-(3-aminopropanoyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl sulfate
CID 162624400
[(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122525493
[(2S,5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348798
[(2S,5R)-2-[(Z)-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441200
[(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172798790
[(2S,5R)-2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172844957
[(2S,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173577605
[(2R,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146577
[7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146641
[2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174229901
sodium [(2S,5R)-2-[N-(2-aminoacetyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 166061082
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboximidoyl]acetamide
CID 166061142

Frequently Asked Questions

What is the IUPAC name of [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 170519353) is [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is [H]/N=C(\NC(=O)CC(F)(F)F)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QOJWTELMYKKROC-LWOQYNTDSA-N. The full InChI is InChI=1S/C10H13F3N4O6S/c11-10(12,13)3-7(18)15-8(14)6-2-1-5-4-16(6)9(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,14,15,18)(H,20,21,22)/t5-,6?/m1/s1.
What are the key properties of [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 374.30 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 170519353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).