tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate

C29H39BN2O5 — CID 157380270

About tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 157380270) has the molecular formula C29H39BN2O5 and a molecular weight of 506.45 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 157380270
• Molecular Formula: C29H39BN2O5
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.30
• IUPAC Name: tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@@H](C2=Nc3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3C2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H39BN2O5/c1-27(2,3)35-26(33)32-16-18(17-34-8)13-25(32)24-15-22-21-11-10-20(14-19(21)9-12-23(22)31-24)30-36-28(4,5)29(6,7)37-30/h9-12,14,18,25H,13,15-17H2,1-8H3/t18-,25-/m0/s1
• InChIKey: MBSRDROVZVARMF-BVZFJXPGSA-N
• XLogP: 5.04
• TPSA: 69.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
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,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate (CID 157380270) is tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](C2=Nc3ccc4cc(B5OC(C)(C)C(C)(C)O5)ccc4c3C2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is MBSRDROVZVARMF-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H39BN2O5/c1-27(2,3)35-26(33)32-16-18(17-34-8)13-25(32)24-15-22-21-11-10-20(14-19(21)9-12-23(22)31-24)30-36-28(4,5)29(6,7)37-30/h9-12,14,18,25H,13,15-17H2,1-8H3/t18-,25-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 506.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(methoxymethyl)-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157380270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).