(1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate

C28H37F3N2O7 — CID 166922071

IUPAC(1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2(C)CCCC(OC(=O)C3CCCN3C(=O)C(NC(=O)C(O)Cc3ccc(O)c(O)c3)C(F)(F)F)C12C
InChIInChI=1S/C28H37F3N2O7/c1-25(2)26(3)11-5-8-20(27(25,26)4)40-24(39)16-7-6-12-33(16)23(38)21(28(29,30)31)32-22(37)19(36)14-15-9-10-17(34)18(35)13-15/h9-10,13,16,19-21,34-36H,5-8,11-12,14H2,1-4H3,(H,32,37)
InChIKeyFYJYALXQQBGTIO-UHFFFAOYSA-N
MW570.61 g/mol
LogP3.19
Rot. Bonds7

About (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate

(1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate (PubChem CID 166922071) has the molecular formula C28H37F3N2O7 and a molecular weight of 570.61 g/mol. Its IUPAC name is (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
PubChem CID166922071
Molecular FormulaC28H37F3N2O7
Molecular Weight570.61 g/mol
Exact Mass570.26
IUPAC Name(1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate
SMILESCC1(C)C2(C)CCCC(OC(=O)C3CCCN3C(=O)C(NC(=O)C(O)Cc3ccc(O)c(O)c3)C(F)(F)F)C12C
InChIInChI=1S/C28H37F3N2O7/c1-25(2)26(3)11-5-8-20(27(25,26)4)40-24(39)16-7-6-12-33(16)23(38)21(28(29,30)31)32-22(37)19(36)14-15-9-10-17(34)18(35)13-15/h9-10,13,16,19-21,34-36H,5-8,11-12,14H2,1-4H3,(H,32,37)
InChIKeyFYJYALXQQBGTIO-UHFFFAOYSA-N
XLogP3.19
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.61
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate (CID 166922071) is (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate is CC1(C)C2(C)CCCC(OC(=O)C3CCCN3C(=O)C(NC(=O)C(O)Cc3ccc(O)c(O)c3)C(F)(F)F)C12C.
What is the InChIKey of (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is FYJYALXQQBGTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N2O7/c1-25(2)26(3)11-5-8-20(27(25,26)4)40-24(39)16-7-6-12-33(16)23(38)21(28(29,30)31)32-22(37)19(36)14-15-9-10-17(34)18(35)13-15/h9-10,13,16,19-21,34-36H,5-8,11-12,14H2,1-4H3,(H,32,37).
What are the key properties of (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate?
(1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 570.61 g/mol, XLogP of 3.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6,7,7-tetramethyl-2-bicyclo[4.1.0]heptanyl) 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]-3,3,3-trifluoropropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166922071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).