benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate

C29H40BNO5 — CID 174193032

About benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate

benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate (PubChem CID 174193032) has the molecular formula C29H40BNO5 and a molecular weight of 493.45 g/mol. Its IUPAC name is benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
• PubChem CID: 174193032
• Molecular Formula: C29H40BNO5
• Molecular Weight: 493.45 g/mol
• Exact Mass: 493.30
• IUPAC Name: benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)OB(CCCCC2(C(=O)OCc3ccccc3)C[C@@H](OCc3ccccc3)CN2)OC1(C)C
• InChI: InChI=1S/C29H40BNO5/c1-27(2)28(3,4)36-30(35-27)18-12-11-17-29(26(32)34-22-24-15-9-6-10-16-24)19-25(20-31-29)33-21-23-13-7-5-8-14-23/h5-10,13-16,25,31H,11-12,17-22H2,1-4H3/t25-,29?/m1/s1
• InChIKey: KXSXQYLHDXTSGI-MIJJZIGMSA-N
• XLogP: 5.31
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate?

The IUPAC name of benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate (CID 174193032) is benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate?

The canonical SMILES for benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate is CC1(C)OB(CCCCC2(C(=O)OCc3ccccc3)C[C@@H](OCc3ccccc3)CN2)OC1(C)C.

What is the InChIKey of benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate?

The InChIKey is KXSXQYLHDXTSGI-MIJJZIGMSA-N. The full InChI is InChI=1S/C29H40BNO5/c1-27(2)28(3,4)36-30(35-27)18-12-11-17-29(26(32)34-22-24-15-9-6-10-16-24)19-25(20-31-29)33-21-23-13-7-5-8-14-23/h5-10,13-16,25,31H,11-12,17-22H2,1-4H3/t25-,29?/m1/s1.

What are the key properties of benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate?

benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate has a molecular weight of 493.45 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R)-4-phenylmethoxy-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 174193032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).