[(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H17N5O7S — CID 90320567

About [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90320567) has the molecular formula C12H17N5O7S and a molecular weight of 375.36 g/mol. Its IUPAC name is [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 90320567
• Molecular Formula: C12H17N5O7S
• Molecular Weight: 375.36 g/mol
• Exact Mass: 375.08
• IUPAC Name: [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: Cn1ccc(CONC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)n1
• InChI: InChI=1S/C12H17N5O7S/c1-15-5-4-8(13-15)7-23-14-11(18)10-3-2-9-6-16(10)12(19)17(9)24-25(20,21)22/h4-5,9-10H,2-3,6-7H2,1H3,(H,14,18)(H,20,21,22)/t9?,10-/m0/s1
• InChIKey: KTRSVLLMXMNNRB-AXDSSHIGSA-N
• XLogP: -1.03
• TPSA: 143.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.36
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90320567) is [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is Cn1ccc(CONC(=O)[C@@H]2CCC3CN2C(=O)N3OS(=O)(=O)O)n1.

What is the InChIKey of [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is KTRSVLLMXMNNRB-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17N5O7S/c1-15-5-4-8(13-15)7-23-14-11(18)10-3-2-9-6-16(10)12(19)17(9)24-25(20,21)22/h4-5,9-10H,2-3,6-7H2,1H3,(H,14,18)(H,20,21,22)/t9?,10-/m0/s1.

What are the key properties of [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 375.36 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(1-methylpyrazol-3-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90320567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).