tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H34N4O4 — CID 90430293

About tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430293) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90430293
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]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(-c2ccccc2N)c(CO)c1
• InChI: InChI=1S/C28H34N4O4/c1-28(2,3)36-27(35)32-21-10-9-18(14-21)25(32)26(34)31-20(15-29)13-17-8-11-22(19(12-17)16-33)23-6-4-5-7-24(23)30/h4-8,11-12,18,20-21,25,33H,9-10,13-14,16,30H2,1-3H3,(H,31,34)/t18-,20?,21+,25-/m0/s1
• InChIKey: FAUYATMLNXYWGS-DXVCXBCLSA-N
• XLogP: 3.77
• TPSA: 128.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430293) is tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]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(-c2ccccc2N)c(CO)c1.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is FAUYATMLNXYWGS-DXVCXBCLSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-28(2,3)36-27(35)32-21-10-9-18(14-21)25(32)26(34)31-20(15-29)13-17-8-11-22(19(12-17)16-33)23-6-4-5-7-24(23)30/h4-8,11-12,18,20-21,25,33H,9-10,13-14,16,30H2,1-3H3,(H,31,34)/t18-,20?,21+,25-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).