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

C13H21ClN4O7S — CID 166047263

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

[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166047263) has the molecular formula C13H21ClN4O7S and a molecular weight of 412.85 g/mol. Its IUPAC name is [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 166047263
• Molecular Formula: C13H21ClN4O7S
• Molecular Weight: 412.85 g/mol
• Exact Mass: 412.08
• IUPAC Name: [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C(NOC[C@@H]1C[C@@H](CCl)CN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C13H21ClN4O7S/c14-4-8-3-9(15-5-8)7-24-16-12(19)11-2-1-10-6-17(11)13(20)18(10)25-26(21,22)23/h8-11,15H,1-7H2,(H,16,19)(H,21,22,23)/t8-,9-,10?,11?/m0/s1
• InChIKey: DYYJIBMOUZJOGX-SAAXCQNUSA-N
• XLogP: -0.75
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.85
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166047263) is [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-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](CCl)CN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is DYYJIBMOUZJOGX-SAAXCQNUSA-N. The full InChI is InChI=1S/C13H21ClN4O7S/c14-4-8-3-9(15-5-8)7-24-16-12(19)11-2-1-10-6-17(11)13(20)18(10)25-26(21,22)23/h8-11,15H,1-7H2,(H,16,19)(H,21,22,23)/t8-,9-,10?,11?/m0/s1.

What are the key properties of [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 412.85 g/mol, XLogP of -0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,4R)-4-(chloromethyl)pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166047263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).