tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H40BN3O6 — CID 90430836

About tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430836) has the molecular formula C28H40BN3O6 and a molecular weight of 525.46 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90430836
• Molecular Formula: C28H40BN3O6
• Molecular Weight: 525.46 g/mol
• Exact Mass: 525.30
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NC(C#N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(CO)c1
• InChI: InChI=1S/C28H40BN3O6/c1-26(2,3)36-25(35)32-21-10-9-18(14-21)23(32)24(34)31-20(15-30)13-17-8-11-22(19(12-17)16-33)29-37-27(4,5)28(6,7)38-29/h8,11-12,18,20-21,23,33H,9-10,13-14,16H2,1-7H3,(H,31,34)/t18-,20?,21+,23-/m0/s1
• InChIKey: RJHYFEDAZKWJNF-SEKSNCCNSA-N
• XLogP: 2.82
• TPSA: 121.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.46
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430836) is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)NC(C#N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(CO)c1.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is RJHYFEDAZKWJNF-SEKSNCCNSA-N. The full InChI is InChI=1S/C28H40BN3O6/c1-26(2,3)36-25(35)32-21-10-9-18(14-21)23(32)24(34)31-20(15-30)13-17-8-11-22(19(12-17)16-33)29-37-27(4,5)28(6,7)38-29/h8,11-12,18,20-21,23,33H,9-10,13-14,16H2,1-7H3,(H,31,34)/t18-,20?,21+,23-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 525.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).