[(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C16H26N4O6S — CID 126709961

About [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 126709961) has the molecular formula C16H26N4O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 126709961
• Molecular Formula: C16H26N4O6S
• Molecular Weight: 402.47 g/mol
• Exact Mass: 402.16
• IUPAC Name: [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C(NC1CCN(CC2CC2)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C16H26N4O6S/c21-15(17-12-5-7-18(8-6-12)9-11-1-2-11)14-4-3-13-10-19(14)16(22)20(13)26-27(23,24)25/h11-14H,1-10H2,(H,17,21)(H,23,24,25)/t13-,14+/m1/s1
• InChIKey: OYSXPXHDJXPKMK-KGLIPLIRSA-N
• XLogP: -0.02
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.47
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 126709961) is [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NC1CCN(CC2CC2)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is OYSXPXHDJXPKMK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H26N4O6S/c21-15(17-12-5-7-18(8-6-12)9-11-1-2-11)14-4-3-13-10-19(14)16(22)20(13)26-27(23,24)25/h11-14H,1-10H2,(H,17,21)(H,23,24,25)/t13-,14+/m1/s1.

What are the key properties of [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 402.47 g/mol, XLogP of -0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 126709961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).