tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine

C23H35N5O10S — CID 86693999

About tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine

tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine (PubChem CID 86693999) has the molecular formula C23H35N5O10S and a molecular weight of 573.63 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine.

Molecular Properties

• Compound Name: tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine
• PubChem CID: 86693999
• Molecular Formula: C23H35N5O10S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.21
• IUPAC Name: tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine
• SMILES: CC(C)(C)OC(=O)N1CCCOC(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.c1ccncc1
• InChI: InChI=1S/C18H30N4O10S.C5H5N/c1-18(2,3)31-17(25)20-7-4-8-29-13(10-20)11-30-19-15(23)14-6-5-12-9-21(14)16(24)22(12)32-33(26,27)28;1-2-4-6-5-3-1/h12-14H,4-11H2,1-3H3,(H,19,23)(H,26,27,28);1-5H/t12-,13?,14+;/m1./s1
• InChIKey: NWRYPXOCJLTZGM-VBFQVJHPSA-N
• XLogP: 1.14
• TPSA: 177.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine?

The IUPAC name of tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine (CID 86693999) is tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine.

What is the SMILES notation for tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine?

The canonical SMILES for tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine is CC(C)(C)OC(=O)N1CCCOC(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.c1ccncc1.

What is the InChIKey of tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine?

The InChIKey is NWRYPXOCJLTZGM-VBFQVJHPSA-N. The full InChI is InChI=1S/C18H30N4O10S.C5H5N/c1-18(2,3)31-17(25)20-7-4-8-29-13(10-20)11-30-19-15(23)14-6-5-12-9-21(14)16(24)22(12)32-33(26,27)28;1-2-4-6-5-3-1/h12-14H,4-11H2,1-3H3,(H,19,23)(H,26,27,28);1-5H/t12-,13?,14+;/m1./s1.

What are the key properties of tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine?

tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine has a molecular weight of 573.63 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate;pyridine is sourced from PubChem (CID 86693999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).