tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate

C29H37BFNO5 — CID 176770334

About tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate (PubChem CID 176770334) has the molecular formula C29H37BFNO5 and a molecular weight of 509.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 176770334
• Molecular Formula: C29H37BFNO5
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.27
• IUPAC Name: tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(c2ccccc2)Cc2c(cc(F)cc2B2OC(C)(C)C(C)(C)O2)O1
• InChI: InChI=1S/C29H37BFNO5/c1-26(2,3)35-25(33)32-15-11-14-24(32)29(19-12-9-8-10-13-19)18-21-22(16-20(31)17-23(21)34-29)30-36-27(4,5)28(6,7)37-30/h8-10,12-13,16-17,24H,11,14-15,18H2,1-7H3/t24-,29-/m0/s1
• InChIKey: FKPHSKWCQCZBOF-OUTSHDOLSA-N
• XLogP: 5.35
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate (CID 176770334) is tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1[C@@]1(c2ccccc2)Cc2c(cc(F)cc2B2OC(C)(C)C(C)(C)O2)O1.

What is the InChIKey of tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is FKPHSKWCQCZBOF-OUTSHDOLSA-N. The full InChI is InChI=1S/C29H37BFNO5/c1-26(2,3)35-25(33)32-15-11-14-24(32)29(19-12-9-8-10-13-19)18-21-22(16-20(31)17-23(21)34-29)30-36-27(4,5)28(6,7)37-30/h8-10,12-13,16-17,24H,11,14-15,18H2,1-7H3/t24-,29-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 509.43 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(2S)-6-fluoro-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176770334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).