tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H32BrN3O4 — CID 155276289

About tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 155276289) has the molecular formula C28H32BrN3O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 155276289
• Molecular Formula: C28H32BrN3O4
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.16
• IUPAC Name: tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC[C@@H](C2)[C@H]1C(=O)NC(C#N)Cc1ccc(Br)cc1OCc1ccccc1
• InChI: InChI=1S/C28H32BrN3O4/c1-28(2,3)36-27(34)32-23-12-10-20(14-23)25(32)26(33)31-22(16-30)13-19-9-11-21(29)15-24(19)35-17-18-7-5-4-6-8-18/h4-9,11,15,20,22-23,25H,10,12-14,17H2,1-3H3,(H,31,33)/t20-,22?,23?,25-/m0/s1
• InChIKey: GEJWBJXVXMBVDZ-NQAUMFPYSA-N
• XLogP: 5.37
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 155276289) is tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

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

The canonical SMILES for tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@H](C2)[C@H]1C(=O)NC(C#N)Cc1ccc(Br)cc1OCc1ccccc1.

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

The InChIKey is GEJWBJXVXMBVDZ-NQAUMFPYSA-N. The full InChI is InChI=1S/C28H32BrN3O4/c1-28(2,3)36-27(34)32-23-12-10-20(14-23)25(32)26(33)31-22(16-30)13-19-9-11-21(29)15-24(19)35-17-18-7-5-4-6-8-18/h4-9,11,15,20,22-23,25H,10,12-14,17H2,1-3H3,(H,31,33)/t20-,22?,23?,25-/m0/s1.

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

tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 554.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[[2-(4-bromo-2-phenylmethoxyphenyl)-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 155276289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).