(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

C27H35F3N2O6 — CID 130433922

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 130433922) has the molecular formula C27H35F3N2O6 and a molecular weight of 540.58 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 130433922
• Molecular Formula: C27H35F3N2O6
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.24
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
• SMILES: CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)cc1)C(F)(F)F)C2
• InChI: InChI=1S/C27H35F3N2O6/c1-25(2)16-10-11-26(25,3)20(14-16)38-24(37)18-5-4-12-32(18)23(36)21(27(28,29)30)31-22(35)19(34)13-15-6-8-17(33)9-7-15/h6-9,16,18-21,33-34H,4-5,10-14H2,1-3H3,(H,31,35)
• InChIKey: ILXHKTAVPHZSCK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 130433922) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2CCC1(C)C(OC(=O)C1CCCN1C(=O)C(NC(=O)C(O)Cc1ccc(O)cc1)C(F)(F)F)C2.

What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

The InChIKey is ILXHKTAVPHZSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O6/c1-25(2)16-10-11-26(25,3)20(14-16)38-24(37)18-5-4-12-32(18)23(36)21(27(28,29)30)31-22(35)19(34)13-15-6-8-17(33)9-7-15/h6-9,16,18-21,33-34H,4-5,10-14H2,1-3H3,(H,31,35).

What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 540.58 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 130433922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).