[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide

C13H24N4O7S — CID 144851406

IUPAC[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide
SMILESCC(=O)NOC[C@@H]1CCCN1.O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O
InChIInChI=1S/C7H14N2O2.C6H10N2O5S/c1-6(10)9-11-5-7-3-2-4-8-7;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h7-8H,2-5H2,1H3,(H,9,10);5H,1-4H2,(H,10,11,12)/t7-;5-/m01/s1
InChIKeyACJSSDIWKBWZKL-SVDSQAGZSA-N
MW380.42 g/mol
LogP-0.57
Rot. Bonds5

About [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide

[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide (PubChem CID 144851406) has the molecular formula C13H24N4O7S and a molecular weight of 380.42 g/mol. Its IUPAC name is [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide.

Molecular Properties

Compound Name[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide
PubChem CID144851406
Molecular FormulaC13H24N4O7S
Molecular Weight380.42 g/mol
Exact Mass380.14
IUPAC Name[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide
SMILESCC(=O)NOC[C@@H]1CCCN1.O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O
InChIInChI=1S/C7H14N2O2.C6H10N2O5S/c1-6(10)9-11-5-7-3-2-4-8-7;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h7-8H,2-5H2,1H3,(H,9,10);5H,1-4H2,(H,10,11,12)/t7-;5-/m01/s1
InChIKeyACJSSDIWKBWZKL-SVDSQAGZSA-N
XLogP-0.57
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[(2S,5R)-2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903968
[(2S,5R)-2-[[(2R,4R)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903972
[(2S,5R)-2-[[(2R,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903980
[(2S,5R)-2-[(4-fluoropyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903981
[(2S,5R)-2-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140903984
Antibacterial agent 37
CID 73213409
sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 73386860
sodium [(2S,5R)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 73386861
[(2S,5R)-7-oxo-2-[[(2R)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73386862
[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387990
[(2S,5R)-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765205
[(2S,5R)-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 89765230

Frequently Asked Questions

What is the IUPAC name of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide?
The IUPAC name of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide (CID 144851406) is [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide.
What is the SMILES notation for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide?
The canonical SMILES for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide is CC(=O)NOC[C@@H]1CCCN1.O=C1N2CCC[C@H](C2)N1OS(=O)(=O)O.
What is the InChIKey of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide?
The InChIKey is ACJSSDIWKBWZKL-SVDSQAGZSA-N. The full InChI is InChI=1S/C7H14N2O2.C6H10N2O5S/c1-6(10)9-11-5-7-3-2-4-8-7;9-6-7-3-1-2-5(4-7)8(6)13-14(10,11)12/h7-8H,2-5H2,1H3,(H,9,10);5H,1-4H2,(H,10,11,12)/t7-;5-/m01/s1.
What are the key properties of [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide?
[(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide has a molecular weight of 380.42 g/mol, XLogP of -0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;N-[[(2S)-pyrrolidin-2-yl]methoxy]acetamide is sourced from PubChem (CID 144851406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).