[(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate

C25H42N8O14S2 — CID 158975551

About [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate

[(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate (PubChem CID 158975551) has the molecular formula C25H42N8O14S2 and a molecular weight of 742.79 g/mol. Its IUPAC name is [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate
• PubChem CID: 158975551
• Molecular Formula: C25H42N8O14S2
• Molecular Weight: 742.79 g/mol
• Exact Mass: 742.23
• IUPAC Name: [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate
• SMILES: C[C@H]1CC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(C)(=O)=O)CN1.O=C(NOC1CN[C@@H](CO)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C13H22N4O6S.C12H20N4O8S/c1-8-5-10(6-14-8)22-15-12(18)11-4-3-9-7-16(11)13(19)17(9)23-24(2,20)21;17-6-7-3-9(4-13-7)23-14-11(18)10-2-1-8-5-15(10)12(19)16(8)24-25(20,21)22/h8-11,14H,3-7H2,1-2H3,(H,15,18);7-10,13,17H,1-6H2,(H,14,18)(H,20,21,22)/t8-,9+,10?,11-;7-,8-,9?,10+/m01/s1
• InChIKey: JOIRFGAIYXRJND-BSBQNCCDSA-N
• XLogP: -3.30
• TPSA: 275.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.79
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate?

The IUPAC name of [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate (CID 158975551) is [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate.

What is the SMILES notation for [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate?

The canonical SMILES for [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate is C[C@H]1CC(ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(C)(=O)=O)CN1.O=C(NOC1CN[C@@H](CO)C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate?

The InChIKey is JOIRFGAIYXRJND-BSBQNCCDSA-N. The full InChI is InChI=1S/C13H22N4O6S.C12H20N4O8S/c1-8-5-10(6-14-8)22-15-12(18)11-4-3-9-7-16(11)13(19)17(9)23-24(2,20)21;17-6-7-3-9(4-13-7)23-14-11(18)10-2-1-8-5-15(10)12(19)16(8)24-25(20,21)22/h8-11,14H,3-7H2,1-2H3,(H,15,18);7-10,13,17H,1-6H2,(H,14,18)(H,20,21,22)/t8-,9+,10?,11-;7-,8-,9?,10+/m01/s1.

What are the key properties of [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate?

[(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate has a molecular weight of 742.79 g/mol, XLogP of -3.30, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[(5R)-5-(hydroxymethyl)pyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[[(5S)-5-methylpyrrolidin-3-yl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methanesulfonate is sourced from PubChem (CID 158975551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).