[(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

C12H19F3N4O9S — CID 73386741

IUPAC[(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESNCCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4O7S.C2HF3O2/c11-4-1-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19;3-2(4,5)1(6)7/h7-8H,1-6,11H2,(H,12,15)(H,17,18,19);(H,6,7)/t7-,8+;/m1./s1
InChIKeySWASTWSJVSJZGF-WLYNEOFISA-N
MW452.36 g/mol
LogP-0.98
Rot. Bonds7

About [(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid

[(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (PubChem CID 73386741) has the molecular formula C12H19F3N4O9S and a molecular weight of 452.36 g/mol. Its IUPAC name is [(2S,5R)-2-(3-aminopropoxycarbamoyl)-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-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
PubChem CID73386741
Molecular FormulaC12H19F3N4O9S
Molecular Weight452.36 g/mol
Exact Mass452.08
IUPAC Name[(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
SMILESNCCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H18N4O7S.C2HF3O2/c11-4-1-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19;3-2(4,5)1(6)7/h7-8H,1-6,11H2,(H,12,15)(H,17,18,19);(H,6,7)/t7-,8+;/m1./s1
InChIKeySWASTWSJVSJZGF-WLYNEOFISA-N
XLogP-0.98
TPSA188.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.36
LogP ≤ 5-0.98
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'}

Analyze [(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-(3-aminopropoxycarbamoyl)-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-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid (CID 73386741) is [(2S,5R)-2-(3-aminopropoxycarbamoyl)-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-(3-aminopropoxycarbamoyl)-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-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is NCCCONC(=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-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
The InChIKey is SWASTWSJVSJZGF-WLYNEOFISA-N. The full InChI is InChI=1S/C10H18N4O7S.C2HF3O2/c11-4-1-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19;3-2(4,5)1(6)7/h7-8H,1-6,11H2,(H,12,15)(H,17,18,19);(H,6,7)/t7-,8+;/m1./s1.
What are the key properties of [(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid?
[(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid has a molecular weight of 452.36 g/mol, XLogP of -0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-(3-aminopropoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73386741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).