[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C14H21N7O7S — CID 129216909

IUPAC[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@H]1C[C@@H](n2ccnn2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H21N7O7S/c22-13(17-27-8-9-5-11(6-15-9)20-4-3-16-18-20)12-2-1-10-7-19(12)14(23)21(10)28-29(24,25)26/h3-4,9-12,15H,1-2,5-8H2,(H,17,22)(H,24,25,26)/t9-,10-,11-,12+/m1/s1
InChIKeyQKRAOHCPISGVES-KKOKHZNYSA-N
MW431.43 g/mol
LogP-1.77
Rot. Bonds7

About [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 129216909) has the molecular formula C14H21N7O7S and a molecular weight of 431.43 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID129216909
Molecular FormulaC14H21N7O7S
Molecular Weight431.43 g/mol
Exact Mass431.12
IUPAC Name[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@H]1C[C@@H](n2ccnn2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C14H21N7O7S/c22-13(17-27-8-9-5-11(6-15-9)20-4-3-16-18-20)12-2-1-10-7-19(12)14(23)21(10)28-29(24,25)26/h3-4,9-12,15H,1-2,5-8H2,(H,17,22)(H,24,25,26)/t9-,10-,11-,12+/m1/s1
InChIKeyQKRAOHCPISGVES-KKOKHZNYSA-N
XLogP-1.77
TPSA168.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 129216909) is [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@H]1C[C@@H](n2ccnn2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QKRAOHCPISGVES-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H21N7O7S/c22-13(17-27-8-9-5-11(6-15-9)20-4-3-16-18-20)12-2-1-10-7-19(12)14(23)21(10)28-29(24,25)26/h3-4,9-12,15H,1-2,5-8H2,(H,17,22)(H,24,25,26)/t9-,10-,11-,12+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 431.43 g/mol, XLogP of -1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[[(2R,4R)-4-(triazol-1-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 129216909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).