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

C15H23N7O7S — CID 166047292

IUPAC[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@@H]1C[C@H](Cn2cncn2)CN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H23N7O7S/c23-14(13-2-1-12-6-21(13)15(24)22(12)29-30(25,26)27)19-28-7-11-3-10(4-17-11)5-20-9-16-8-18-20/h8-13,17H,1-7H2,(H,19,23)(H,25,26,27)/t10-,11-,12?,13?/m0/s1
InChIKeyXEBHXITYRBDWPI-ZSVAQUKISA-N
MW445.46 g/mol
LogP-1.69
Rot. Bonds8

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

[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166047292) has the molecular formula C15H23N7O7S and a molecular weight of 445.46 g/mol. Its IUPAC name is [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID166047292
Molecular FormulaC15H23N7O7S
Molecular Weight445.46 g/mol
Exact Mass445.14
IUPAC Name[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@@H]1C[C@H](Cn2cncn2)CN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H23N7O7S/c23-14(13-2-1-12-6-21(13)15(24)22(12)29-30(25,26)27)19-28-7-11-3-10(4-17-11)5-20-9-16-8-18-20/h8-13,17H,1-7H2,(H,19,23)(H,25,26,27)/t10-,11-,12?,13?/m0/s1
InChIKeyXEBHXITYRBDWPI-ZSVAQUKISA-N
XLogP-1.69
TPSA168.22 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 5-1.69
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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Related Compounds

[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfite
CID 164852261
[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047263
[2-[[(2R,4S)-4-(fluoromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047283
[7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047299
[2-[[(2R,4S)-4-(cyanomethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047274
[(2S,5R)-2-[[(2S,4R)-4-imidazol-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407584
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-(tetrazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407558
[(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
sodium [(2S,5R)-7-oxo-2-[[(2S,4S)-4-(triazol-2-yl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162052922
[(2S,5R)-7-oxo-2-[[(2R,4S)-4-piperazin-1-ylpyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 137407566
[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387990

Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166047292) is [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@@H]1C[C@H](Cn2cncn2)CN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XEBHXITYRBDWPI-ZSVAQUKISA-N. The full InChI is InChI=1S/C15H23N7O7S/c23-14(13-2-1-12-6-21(13)15(24)22(12)29-30(25,26)27)19-28-7-11-3-10(4-17-11)5-20-9-16-8-18-20/h8-13,17H,1-7H2,(H,19,23)(H,25,26,27)/t10-,11-,12?,13?/m0/s1.
What are the key properties of [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 445.46 g/mol, XLogP of -1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-[[(2S,4S)-4-(1,2,4-triazol-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166047292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).