tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H32FN3O5S — CID 148728928

About tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 148728928) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 148728928
• Molecular Formula: C28H32FN3O5S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.20
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-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)CC(C#N)Cc1ccc(-c2cccc(S(N)(=O)=O)c2)cc1F
• InChI: InChI=1S/C28H32FN3O5S/c1-28(2,3)37-27(34)32-22-10-9-21(13-22)26(32)25(33)12-17(16-30)11-20-8-7-19(15-24(20)29)18-5-4-6-23(14-18)38(31,35)36/h4-8,14-15,17,21-22,26H,9-13H2,1-3H3,(H2,31,35,36)/t17?,21-,22+,26-/m0/s1
• InChIKey: OAOLFNVNXDTIOU-LISJWXOVSA-N
• XLogP: 4.57
• TPSA: 130.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 148728928) is tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-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)CC(C#N)Cc1ccc(-c2cccc(S(N)(=O)=O)c2)cc1F.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is OAOLFNVNXDTIOU-LISJWXOVSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-28(2,3)37-27(34)32-22-10-9-21(13-22)26(32)25(33)12-17(16-30)11-20-8-7-19(15-24(20)29)18-5-4-6-23(14-18)38(31,35)36/h4-8,14-15,17,21-22,26H,9-13H2,1-3H3,(H2,31,35,36)/t17?,21-,22+,26-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[3-cyano-4-[2-fluoro-4-(3-sulfamoylphenyl)phenyl]butanoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 148728928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).