tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate

C38H46BF2N5O8 — CID 166564402

About tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate

tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate (PubChem CID 166564402) has the molecular formula C38H46BF2N5O8 and a molecular weight of 749.62 g/mol. Its IUPAC name is tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
• PubChem CID: 166564402
• Molecular Formula: C38H46BF2N5O8
• Molecular Weight: 749.62 g/mol
• Exact Mass: 749.34
• IUPAC Name: tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate
• SMILES: C[C@@H]1N(c2cc(B3OC(C)(C)C(C)(C)O3)cnc2O[C@H]2C[C@@H](C(=O)OC(C)(C)C)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2
• InChI: InChI=1S/C38H46BF2N5O8/c1-21-38(19-48-20-38)49-14-13-45(21)25-15-22(39-53-36(5,6)37(7,8)54-39)17-42-33(25)50-23-16-26(34(47)52-35(2,3)4)46(18-23)32-29-28(43-31(44-32)30(40)41)24-11-9-10-12-27(24)51-29/h9-12,15,17,21,23,26,30H,13-14,16,18-20H2,1-8H3/t21-,23-,26-/m0/s1
• InChIKey: SSBVXMXCNRNWPU-KJOQGJGQSA-N
• XLogP: 5.37
• TPSA: 130.74 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.62
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate (CID 166564402) is tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate is C[C@@H]1N(c2cc(B3OC(C)(C)C(C)(C)O3)cnc2O[C@H]2C[C@@H](C(=O)OC(C)(C)C)N(c3nc(C(F)F)nc4c3oc3ccccc34)C2)CCOC12COC2.

What is the InChIKey of tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate?

The InChIKey is SSBVXMXCNRNWPU-KJOQGJGQSA-N. The full InChI is InChI=1S/C38H46BF2N5O8/c1-21-38(19-48-20-38)49-14-13-45(21)25-15-22(39-53-36(5,6)37(7,8)54-39)17-42-33(25)50-23-16-26(34(47)52-35(2,3)4)46(18-23)32-29-28(43-31(44-32)30(40)41)24-11-9-10-12-27(24)51-29/h9-12,15,17,21,23,26,30H,13-14,16,18-20H2,1-8H3/t21-,23-,26-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate?

tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate has a molecular weight of 749.62 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-4-[[3-[(9S)-9-methyl-2,5-dioxa-8-azaspiro[3.5]nonan-8-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166564402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).