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

C16H27N5O8S — CID 137407575

IUPAC[(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@@H]1C[C@@H](N2CCOCC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H27N5O8S/c22-15(14-2-1-12-9-20(14)16(23)21(12)29-30(24,25)26)18-28-10-11-7-13(8-17-11)19-3-5-27-6-4-19/h11-14,17H,1-10H2,(H,18,22)(H,24,25,26)/t11-,12+,13+,14-/m0/s1
InChIKeyLQEZYIKLOQRBRQ-DGAVXFQQSA-N
MW449.49 g/mol
LogP-1.90
Rot. Bonds7

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

[(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 137407575) has the molecular formula C16H27N5O8S and a molecular weight of 449.49 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID137407575
Molecular FormulaC16H27N5O8S
Molecular Weight449.49 g/mol
Exact Mass449.16
IUPAC Name[(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC[C@@H]1C[C@@H](N2CCOCC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H27N5O8S/c22-15(14-2-1-12-9-20(14)16(23)21(12)29-30(24,25)26)18-28-10-11-7-13(8-17-11)19-3-5-27-6-4-19/h11-14,17H,1-10H2,(H,18,22)(H,24,25,26)/t11-,12+,13+,14-/m0/s1
InChIKeyLQEZYIKLOQRBRQ-DGAVXFQQSA-N
XLogP-1.90
TPSA149.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 5-1.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Relebactam Impurity 97
CID 44184260
[(2S,5R)-7-oxo-2-[[(3R)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184420
[(2S,5R)-7-oxo-2-[[(3S)-2-oxo-1-piperidin-4-ylpyrrolidin-3-yl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184421
[(2S,5R)-7-oxo-2-[[(2S,4R)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387895
[(2S,5S)-4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426727
[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90423240
[(2S,5R)-2-[[(2S,4R)-4-aminopyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;2,2,2-trifluoroacetic acid
CID 118237153
[(2S,5R)-7-oxo-2-[[(2S)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118237185
[4,4-Difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 123255371
[7-oxo-2-[[(2S,4R)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140749595
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 137407575) is [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@@H]1C[C@@H](N2CCOCC2)CN1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is LQEZYIKLOQRBRQ-DGAVXFQQSA-N. The full InChI is InChI=1S/C16H27N5O8S/c22-15(14-2-1-12-9-20(14)16(23)21(12)29-30(24,25)26)18-28-10-11-7-13(8-17-11)19-3-5-27-6-4-19/h11-14,17H,1-10H2,(H,18,22)(H,24,25,26)/t11-,12+,13+,14-/m0/s1.
What are the key properties of [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 449.49 g/mol, XLogP of -1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2S,4R)-4-morpholin-4-ylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 137407575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).