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

C17H30N6O7S — CID 166047299

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

[7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 166047299) has the molecular formula C17H30N6O7S and a molecular weight of 462.53 g/mol. Its IUPAC name is [7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 166047299
• Molecular Formula: C17H30N6O7S
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.19
• IUPAC Name: [7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C(NOC[C@@H]1C[C@H](CN2CCNCC2)CN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C17H30N6O7S/c24-16(15-2-1-14-10-22(15)17(25)23(14)30-31(26,27)28)20-29-11-13-7-12(8-19-13)9-21-5-3-18-4-6-21/h12-15,18-19H,1-11H2,(H,20,24)(H,26,27,28)/t12-,13-,14?,15?/m0/s1
• InChIKey: WERGLZDEODWVIP-HESLUPGFSA-N
• XLogP: -2.08
• TPSA: 152.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	4
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 [7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 166047299) is [7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

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

The canonical SMILES for [7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC[C@@H]1C[C@H](CN2CCNCC2)CN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.

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

The InChIKey is WERGLZDEODWVIP-HESLUPGFSA-N. The full InChI is InChI=1S/C17H30N6O7S/c24-16(15-2-1-14-10-22(15)17(25)23(14)30-31(26,27)28)20-29-11-13-7-12(8-19-13)9-21-5-3-18-4-6-21/h12-15,18-19H,1-11H2,(H,20,24)(H,26,27,28)/t12-,13-,14?,15?/m0/s1.

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

[7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 462.53 g/mol, XLogP of -2.08, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [7-oxo-2-[[(2S,4S)-4-(piperazin-1-ylmethyl)pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 166047299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).