tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate

C20H28N4O9S — CID 155789415

About tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate

tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate (PubChem CID 155789415) has the molecular formula C20H28N4O9S and a molecular weight of 500.53 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate
• PubChem CID: 155789415
• Molecular Formula: C20H28N4O9S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.16
• IUPAC Name: tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(OCc2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)O)no2)C1
• InChI: InChI=1S/C20H28N4O9S/c1-19(2,3)31-18(26)22-8-13(9-22)30-11-12-6-14(21-32-12)15-7-20(4-5-20)16-10-23(15)17(25)24(16)33-34(27,28)29/h6,13,15-16H,4-5,7-11H2,1-3H3,(H,27,28,29)/t15-,16-/m0/s1
• InChIKey: HDUPEIVVBOAOMI-HOTGVXAUSA-N
• XLogP: 1.88
• TPSA: 151.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate (CID 155789415) is tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2cc([C@@H]3CC4(CC4)[C@@H]4CN3C(=O)N4OS(=O)(=O)O)no2)C1.

What is the InChIKey of tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate?

The InChIKey is HDUPEIVVBOAOMI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H28N4O9S/c1-19(2,3)31-18(26)22-8-13(9-22)30-11-12-6-14(21-32-12)15-7-20(4-5-20)16-10-23(15)17(25)24(16)33-34(27,28)29/h6,13,15-16H,4-5,7-11H2,1-3H3,(H,27,28,29)/t15-,16-/m0/s1.

What are the key properties of tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate?

tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate has a molecular weight of 500.53 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[(2S,5R)-7-oxo-6-sulfooxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-yl]-1,2-oxazol-5-yl]methoxy]azetidine-1-carboxylate is sourced from PubChem (CID 155789415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).