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

C28H35F3N2O6 — CID 145087646

IUPAC(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2(C)CCC3CC(OC(=O)C4CCCN4C(=O)C(NC(=O)C(O)Cc4ccc(O)cc4)C(F)(F)F)C312
InChIInChI=1S/C28H35F3N2O6/c1-25(2)26(3)11-10-16-14-20(27(16,25)26)39-24(38)18-5-4-12-33(18)23(37)21(28(29,30)31)32-22(36)19(35)13-15-6-8-17(34)9-7-15/h6-9,16,18-21,34-35H,4-5,10-14H2,1-3H3,(H,32,36)
InChIKeyDJNFPXYALSWHKT-UHFFFAOYSA-N
MW552.59 g/mol
LogP3.09
Rot. Bonds7

About (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 145087646) has the molecular formula C28H35F3N2O6 and a molecular weight of 552.59 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-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID145087646
Molecular FormulaC28H35F3N2O6
Molecular Weight552.59 g/mol
Exact Mass552.24
IUPAC Name(2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2(C)CCC3CC(OC(=O)C4CCCN4C(=O)C(NC(=O)C(O)Cc4ccc(O)cc4)C(F)(F)F)C312
InChIInChI=1S/C28H35F3N2O6/c1-25(2)26(3)11-10-16-14-20(27(16,25)26)39-24(38)18-5-4-12-33(18)23(37)21(28(29,30)31)32-22(36)19(35)13-15-6-8-17(34)9-7-15/h6-9,16,18-21,34-35H,4-5,10-14H2,1-3H3,(H,32,36)
InChIKeyDJNFPXYALSWHKT-UHFFFAOYSA-N
XLogP3.09
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 145087646) is (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is CC1(C)C2(C)CCC3CC(OC(=O)C4CCCN4C(=O)C(NC(=O)C(O)Cc4ccc(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-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is DJNFPXYALSWHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O6/c1-25(2)26(3)11-10-16-14-20(27(16,25)26)39-24(38)18-5-4-12-33(18)23(37)21(28(29,30)31)32-22(36)19(35)13-15-6-8-17(34)9-7-15/h6-9,16,18-21,34-35H,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-hydroxyphenyl)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-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 552.59 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 (2,2,3-trimethyl-8-tricyclo[4.2.0.01,3]octanyl) 1-[3,3,3-trifluoro-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 145087646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).