(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C28H34F3N3O6 — CID 166922114

About (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 166922114) has the molecular formula C28H34F3N3O6 and a molecular weight of 565.59 g/mol. Its IUPAC name is (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 166922114
• Molecular Formula: C28H34F3N3O6
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.24
• IUPAC Name: (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2(C)CCC3CC(OC(=O)C4CCCN4C(=O)C(NC(=O)C(O)Cc4ccc(N=O)cc4)C(F)(F)F)C312
• InChI: InChI=1S/C28H34F3N3O6/c1-25(2)26(3)11-10-16-14-20(27(16,25)26)40-24(38)18-5-4-12-34(18)23(37)21(28(29,30)31)32-22(36)19(35)13-15-6-8-17(33-39)9-7-15/h6-9,16,18-21,35H,4-5,10-14H2,1-3H3,(H,32,36)
• InChIKey: AAYHHSANDRRCLQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 125.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 166922114) is (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2(C)CCC3CC(OC(=O)C4CCCN4C(=O)C(NC(=O)C(O)Cc4ccc(N=O)cc4)C(F)(F)F)C312.

What is the InChIKey of (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is AAYHHSANDRRCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O6/c1-25(2)26(3)11-10-16-14-20(27(16,25)26)40-24(38)18-5-4-12-34(18)23(37)21(28(29,30)31)32-22(36)19(35)13-15-6-8-17(33-39)9-7-15/h6-9,16,18-21,35H,4-5,10-14H2,1-3H3,(H,32,36).

What are the key properties of (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 565.59 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-nitrosophenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166922114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).