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

C16H22N6O7S — CID 167313985

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

[2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 167313985) has the molecular formula C16H22N6O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is [2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 167313985
• Molecular Formula: C16H22N6O7S
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.13
• IUPAC Name: [2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: N#CC[C@H](C#N)[C@H]1CN[C@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1
• InChI: InChI=1S/C16H22N6O7S/c17-4-3-10(6-18)11-5-12(19-7-11)9-28-20-15(23)14-2-1-13-8-21(14)16(24)22(13)29-30(25,26)27/h10-14,19H,1-3,5,7-9H2,(H,20,23)(H,25,26,27)/t10-,11-,12+,13?,14?/m1/s1
• InChIKey: WPYXUIQWHPVHLA-BFKVFCTQSA-N
• XLogP: -0.93
• TPSA: 185.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 167313985) is [2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]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,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N#CC[C@H](C#N)[C@H]1CN[C@H](CONC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O)C1.

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

The InChIKey is WPYXUIQWHPVHLA-BFKVFCTQSA-N. The full InChI is InChI=1S/C16H22N6O7S/c17-4-3-10(6-18)11-5-12(19-7-11)9-28-20-15(23)14-2-1-13-8-21(14)16(24)22(13)29-30(25,26)27/h10-14,19H,1-3,5,7-9H2,(H,20,23)(H,25,26,27)/t10-,11-,12+,13?,14?/m1/s1.

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

[2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 442.45 g/mol, XLogP of -0.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,4S)-4-[(1S)-1,2-dicyanoethyl]pyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 167313985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).