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

C17H27FN4O9S — CID 140903971

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

tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 140903971) has the molecular formula C17H27FN4O9S and a molecular weight of 482.49 g/mol. Its IUPAC name is tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
• PubChem CID: 140903971
• Molecular Formula: C17H27FN4O9S
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.15
• IUPAC Name: tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(F)CC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
• InChI: InChI=1S/C17H27FN4O9S/c1-17(2,3)30-16(25)20-7-10(18)6-12(20)9-29-19-14(23)13-5-4-11-8-21(13)15(24)22(11)31-32(26,27)28/h10-13H,4-9H2,1-3H3,(H,19,23)(H,26,27,28)/t10?,11-,12?,13+/m1/s1
• InChIKey: WLIMBIVJBMDNNY-KPFVRQRISA-N
• XLogP: 0.38
• TPSA: 155.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate (CID 140903971) is tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.

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

The InChIKey is WLIMBIVJBMDNNY-KPFVRQRISA-N. The full InChI is InChI=1S/C17H27FN4O9S/c1-17(2,3)30-16(25)20-7-10(18)6-12(20)9-29-19-14(23)13-5-4-11-8-21(13)15(24)22(11)31-32(26,27)28/h10-13H,4-9H2,1-3H3,(H,19,23)(H,26,27,28)/t10?,11-,12?,13+/m1/s1.

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

tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-fluoro-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 140903971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).