[7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite

C14H21N8O6S- — CID 164852194

About [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite

[7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite (PubChem CID 164852194) has the molecular formula C14H21N8O6S- and a molecular weight of 429.44 g/mol. Its IUPAC name is [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite.

Molecular Properties

• Compound Name: [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
• PubChem CID: 164852194
• Molecular Formula: C14H21N8O6S-
• Molecular Weight: 429.44 g/mol
• Exact Mass: 429.13
• IUPAC Name: [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
• SMILES: O=C(NOC[C@H]1C[C@@H](Cn2ncnn2)CN1)C1CCC2CN1C(=O)N2OS(=O)[O-]
• InChI: InChI=1S/C14H22N8O6S/c23-13(12-2-1-11-6-20(12)14(24)22(11)28-29(25)26)18-27-7-10-3-9(4-15-10)5-21-17-8-16-19-21/h8-12,15H,1-7H2,(H,18,23)(H,25,26)/p-1/t9-,10-,11?,12?/m1/s1
• InChIKey: LTFPVZUQWZPQRS-QYNFOATHSA-M
• XLogP: -2.31
• TPSA: 166.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.44
LogP ≤ 5	-2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?

The IUPAC name of [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite (CID 164852194) is [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite.

What is the SMILES notation for [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?

The canonical SMILES for [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite is O=C(NOC[C@H]1C[C@@H](Cn2ncnn2)CN1)C1CCC2CN1C(=O)N2OS(=O)[O-].

What is the InChIKey of [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?

The InChIKey is LTFPVZUQWZPQRS-QYNFOATHSA-M. The full InChI is InChI=1S/C14H22N8O6S/c23-13(12-2-1-11-6-20(12)14(24)22(11)28-29(25)26)18-27-7-10-3-9(4-15-10)5-21-17-8-16-19-21/h8-12,15H,1-7H2,(H,18,23)(H,25,26)/p-1/t9-,10-,11?,12?/m1/s1.

What are the key properties of [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite?

[7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite has a molecular weight of 429.44 g/mol, XLogP of -2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [7-oxo-2-[[(2R,4R)-4-(tetrazol-2-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite is sourced from PubChem (CID 164852194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).