azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane

C46H61F3N10O8S — CID 159569339

About azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane

azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane (PubChem CID 159569339) has the molecular formula C46H61F3N10O8S and a molecular weight of 971.12 g/mol. Its IUPAC name is azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane.

Molecular Properties

• Compound Name: azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane
• PubChem CID: 159569339
• Molecular Formula: C46H61F3N10O8S
• Molecular Weight: 971.12 g/mol
• Exact Mass: 970.43
• IUPAC Name: azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane
• SMILES: C1CCOC1.C1CNC1.CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1
• InChI: InChI=1S/C20H19F3N4O5S.C19H27N5O2.C4H8O.C3H7N/c21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;1-19(2,3)26-18(25)23-11-5-4-7-15(23)14-13-17-20-16(22-9-6-10-22)8-12-24(17)21-14;1-2-4-5-3-1;1-2-4-3-1/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2;8,12-13,15H,4-7,9-11H2,1-3H3;1-4H2;4H,1-3H2/t16-;15-;;/m00../s1
• InChIKey: MHPQFOORBUYMTD-RCDFIFHRSA-N
• XLogP: 8.00
• TPSA: 187.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.12
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane?

The IUPAC name of azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane (CID 159569339) is azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane.

What is the SMILES notation for azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane?

The canonical SMILES for azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane is C1CCOC1.C1CNC1.CC(C)(C)OC(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)ccn2n1.O=C(OCc1ccccc1)N1CCCC[C@H]1c1cc2nc(OS(=O)(=O)C(F)(F)F)ccn2n1.

What is the InChIKey of azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane?

The InChIKey is MHPQFOORBUYMTD-RCDFIFHRSA-N. The full InChI is InChI=1S/C20H19F3N4O5S.C19H27N5O2.C4H8O.C3H7N/c21-20(22,23)33(29,30)32-18-9-11-27-17(24-18)12-15(25-27)16-8-4-5-10-26(16)19(28)31-13-14-6-2-1-3-7-14;1-19(2,3)26-18(25)23-11-5-4-7-15(23)14-13-17-20-16(22-9-6-10-22)8-12-24(17)21-14;1-2-4-5-3-1;1-2-4-3-1/h1-3,6-7,9,11-12,16H,4-5,8,10,13H2;8,12-13,15H,4-7,9-11H2,1-3H3;1-4H2;4H,1-3H2/t16-;15-;;/m00../s1.

What are the key properties of azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane?

azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane has a molecular weight of 971.12 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;benzyl (2S)-2-[5-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;tert-butyl (2S)-2-[5-(azetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carboxylate;oxolane is sourced from PubChem (CID 159569339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).