tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate

C23H36BFN2O4 — CID 178178923

IUPACtert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H36BFN2O4/c1-15-13-26(14-16(2)27(15)20(28)29-21(3,4)5)17-10-11-18(19(25)12-17)24-30-22(6,7)23(8,9)31-24/h10-12,15-16H,13-14H2,1-9H3/t15-,16-/m1/s1
InChIKeyUUJPIRDNGCTWDB-HZPDHXFCSA-N
MW434.36 g/mol
LogP3.96
Rot. Bonds2

About tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate

tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 178178923) has the molecular formula C23H36BFN2O4 and a molecular weight of 434.36 g/mol. Its IUPAC name is tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate
PubChem CID178178923
Molecular FormulaC23H36BFN2O4
Molecular Weight434.36 g/mol
Exact Mass434.28
IUPAC Nametert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H36BFN2O4/c1-15-13-26(14-16(2)27(15)20(28)29-21(3,4)5)17-10-11-18(19(25)12-17)24-30-22(6,7)23(8,9)31-24/h10-12,15-16H,13-14H2,1-9H3/t15-,16-/m1/s1
InChIKeyUUJPIRDNGCTWDB-HZPDHXFCSA-N
XLogP3.96
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-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 (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate (CID 178178923) is tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)C[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is UUJPIRDNGCTWDB-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H36BFN2O4/c1-15-13-26(14-16(2)27(15)20(28)29-21(3,4)5)17-10-11-18(19(25)12-17)24-30-22(6,7)23(8,9)31-24/h10-12,15-16H,13-14H2,1-9H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 434.36 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6R)-4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 178178923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).