tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H30N4O8S — CID 126709974

About tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 126709974) has the molecular formula C19H30N4O8S and a molecular weight of 474.54 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 126709974
• Molecular Formula: C19H30N4O8S
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.18
• IUPAC Name: tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(NC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3OS(=O)(=O)O)C2
• InChI: InChI=1S/C19H30N4O8S/c1-19(2,3)30-18(26)22-12-4-5-13(22)9-11(8-12)20-16(24)15-7-6-14-10-21(15)17(25)23(14)31-32(27,28)29/h11-15H,4-10H2,1-3H3,(H,20,24)(H,27,28,29)/t11?,12?,13?,14-,15+/m1/s1
• InChIKey: ZGFRRNDKXLMTQC-MHNMUBMRSA-N
• XLogP: 1.04
• TPSA: 145.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 126709974) is tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(NC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3OS(=O)(=O)O)C2.

What is the InChIKey of tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZGFRRNDKXLMTQC-MHNMUBMRSA-N. The full InChI is InChI=1S/C19H30N4O8S/c1-19(2,3)30-18(26)22-12-4-5-13(22)9-11(8-12)20-16(24)15-7-6-14-10-21(15)17(25)23(14)31-32(27,28)29/h11-15H,4-10H2,1-3H3,(H,20,24)(H,27,28,29)/t11?,12?,13?,14-,15+/m1/s1.

What are the key properties of tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 126709974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).