tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C25H35BN2O5 — CID 58490826

About tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58490826) has the molecular formula C25H35BN2O5 and a molecular weight of 454.38 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 58490826
• Molecular Formula: C25H35BN2O5
• Molecular Weight: 454.38 g/mol
• Exact Mass: 454.26
• IUPAC Name: tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1
• InChI: InChI=1S/C25H35BN2O5/c1-23(2,3)31-22(30)28-15-19(29)13-21(28)20-12-17(14-27-20)16-8-10-18(11-9-16)26-32-24(4,5)25(6,7)33-26/h8-11,14,19,21,29H,12-13,15H2,1-7H3/t19-,21+/m1/s1
• InChIKey: HPLONCIYOAITMU-CTNGQTDRSA-N
• XLogP: 3.54
• TPSA: 80.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.38
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 58490826) is tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C1=NC=C(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1.

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

The InChIKey is HPLONCIYOAITMU-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H35BN2O5/c1-23(2,3)31-22(30)28-15-19(29)13-21(28)20-12-17(14-27-20)16-8-10-18(11-9-16)26-32-24(4,5)25(6,7)33-26/h8-11,14,19,21,29H,12-13,15H2,1-7H3/t19-,21+/m1/s1.

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

tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 454.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-hydroxy-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58490826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).