tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate

C36H60N8O15S — CID 161155567

About tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate

tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate (PubChem CID 161155567) has the molecular formula C36H60N8O15S and a molecular weight of 876.98 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 161155567
• Molecular Formula: C36H60N8O15S
• Molecular Weight: 876.98 g/mol
• Exact Mass: 876.39
• IUPAC Name: tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.CC(C)(C)OC(=O)N1CCCCC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C18H30N4O9S.C18H30N4O6/c1-18(2,3)30-17(25)20-9-5-4-6-13(20)11-29-19-15(23)14-8-7-12-10-21(14)16(24)22(12)31-32(26,27)28;1-18(2,3)28-17(25)20-9-5-4-6-13(20)11-27-19-15(23)14-8-7-12-10-21(14)16(24)22(12)26/h12-14H,4-11H2,1-3H3,(H,19,23)(H,26,27,28);12-14,26H,4-11H2,1-3H3,(H,19,23)/t2*12-,13?,14+/m11/s1
• InChIKey: UPGCGDVBOPSKOO-OLMGHZCHSA-N
• XLogP: 2.31
• TPSA: 266.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.98
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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 tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate (CID 161155567) is tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.CC(C)(C)OC(=O)N1CCCCC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

What is the InChIKey of tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate?

The InChIKey is UPGCGDVBOPSKOO-OLMGHZCHSA-N. The full InChI is InChI=1S/C18H30N4O9S.C18H30N4O6/c1-18(2,3)30-17(25)20-9-5-4-6-13(20)11-29-19-15(23)14-8-7-12-10-21(14)16(24)22(12)31-32(26,27)28;1-18(2,3)28-17(25)20-9-5-4-6-13(20)11-27-19-15(23)14-8-7-12-10-21(14)16(24)22(12)26/h12-14H,4-11H2,1-3H3,(H,19,23)(H,26,27,28);12-14,26H,4-11H2,1-3H3,(H,19,23)/t2*12-,13?,14+/m11/s1.

What are the key properties of tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate?

tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate has a molecular weight of 876.98 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate;tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 161155567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).