tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C28H35BN2O4 — CID 158730159

About tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 158730159) has the molecular formula C28H35BN2O4 and a molecular weight of 474.41 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 158730159
• Molecular Formula: C28H35BN2O4
• Molecular Weight: 474.41 g/mol
• Exact Mass: 474.27
• IUPAC Name: tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2C1
• InChI: InChI=1S/C28H35BN2O4/c1-26(2,3)33-25(32)31-23-13-17(23)14-24(31)22-15-20-19-10-9-18(12-16(19)8-11-21(20)30-22)29-34-27(4,5)28(6,7)35-29/h8-12,17,23-24H,13-15H2,1-7H3/t17-,23-,24+/m1/s1
• InChIKey: HEWLQRGJKMEVSZ-VEYWIMSWSA-N
• XLogP: 5.17
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.41
LogP ≤ 5	5.17
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 (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 158730159) is tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=Nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2C1.

What is the InChIKey of tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is HEWLQRGJKMEVSZ-VEYWIMSWSA-N. The full InChI is InChI=1S/C28H35BN2O4/c1-26(2,3)33-25(32)31-23-13-17(23)14-24(31)22-15-20-19-10-9-18(12-16(19)8-11-21(20)30-22)29-34-27(4,5)28(6,7)35-29/h8-12,17,23-24H,13-15H2,1-7H3/t17-,23-,24+/m1/s1.

What are the key properties of tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?

tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 474.41 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5R)-3-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzo[e]indol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 158730159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).