tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

C22H31BF3NO4 — CID 172645345

IUPACtert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H31BF3NO4/c1-19(2,3)29-18(28)27-11-10-14(13-27)16-9-8-15(12-17(16)22(24,25)26)23-30-20(4,5)21(6,7)31-23/h8-9,12,14H,10-11,13H2,1-7H3
InChIKeyWHJOSTGYHCRYPM-UHFFFAOYSA-N
MW441.30 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (PubChem CID 172645345) has the molecular formula C22H31BF3NO4 and a molecular weight of 441.30 g/mol. Its IUPAC name is tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
PubChem CID172645345
Molecular FormulaC22H31BF3NO4
Molecular Weight441.30 g/mol
Exact Mass441.23
IUPAC Nametert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)C1
InChIInChI=1S/C22H31BF3NO4/c1-19(2,3)29-18(28)27-11-10-14(13-27)16-9-8-15(12-17(16)22(24,25)26)23-30-20(4,5)21(6,7)31-23/h8-9,12,14H,10-11,13H2,1-7H3
InChIKeyWHJOSTGYHCRYPM-UHFFFAOYSA-N
XLogP4.73
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-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 tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate (CID 172645345) is tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
The InChIKey is WHJOSTGYHCRYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BF3NO4/c1-19(2,3)29-18(28)27-11-10-14(13-27)16-9-8-15(12-17(16)22(24,25)26)23-30-20(4,5)21(6,7)31-23/h8-9,12,14H,10-11,13H2,1-7H3.
What are the key properties of tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate has a molecular weight of 441.30 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172645345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).