tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate

C35H45BN2O4Sn — CID 144506362

About tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 144506362) has the molecular formula C35H45BN2O4Sn and a molecular weight of 687.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 144506362
• Molecular Formula: C35H45BN2O4Sn
• Molecular Weight: 687.28 g/mol
• Exact Mass: 688.25
• IUPAC Name: tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3CC3(CCCC3)C4)cc2[Sn]1
• InChI: InChI=1S/C35H45BN2O4.Sn/c1-32(2,3)40-31(39)38-20-10-11-26(38)23-37-25-14-12-24(13-15-25)27-16-17-30(36-41-33(4,5)34(6,7)42-36)29-22-35(21-28(27)29)18-8-9-19-35;/h12-14,16-17,26H,8-11,18-22H2,1-7H3;/t26-;/m0./s1
• InChIKey: DLRMNLFWUKZITO-SNYZSRNZSA-N
• XLogP: 6.08
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.28
LogP ≤ 5	6.08
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-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate (CID 144506362) is tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3CC3(CCCC3)C4)cc2[Sn]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is DLRMNLFWUKZITO-SNYZSRNZSA-N. The full InChI is InChI=1S/C35H45BN2O4.Sn/c1-32(2,3)40-31(39)38-20-10-11-26(38)23-37-25-14-12-24(13-15-25)27-16-17-30(36-41-33(4,5)34(6,7)42-36)29-22-35(21-28(27)29)18-8-9-19-35;/h12-14,16-17,26H,8-11,18-22H2,1-7H3;/t26-;/m0./s1.

What are the key properties of tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 687.28 g/mol, XLogP of 6.08, 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-[5-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1,3λ2-benzazastannol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144506362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).