tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate

C23H33BF3N3O5 — CID 140760038

IUPACtert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H33BF3N3O5/c1-20(2,3)33-19(32)30-12-10-29(11-13-30)17-14-15(24-34-21(4,5)22(6,7)35-24)8-9-16(17)28-18(31)23(25,26)27/h8-9,14H,10-13H2,1-7H3,(H,28,31)
InChIKeySZZSESQBZYQBSZ-UHFFFAOYSA-N
MW499.34 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate (PubChem CID 140760038) has the molecular formula C23H33BF3N3O5 and a molecular weight of 499.34 g/mol. Its IUPAC name is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate
PubChem CID140760038
Molecular FormulaC23H33BF3N3O5
Molecular Weight499.34 g/mol
Exact Mass499.25
IUPAC Nametert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C23H33BF3N3O5/c1-20(2,3)33-19(32)30-12-10-29(11-13-30)17-14-15(24-34-21(4,5)22(6,7)35-24)8-9-16(17)28-18(31)23(25,26)27/h8-9,14H,10-13H2,1-7H3,(H,28,31)
InChIKeySZZSESQBZYQBSZ-UHFFFAOYSA-N
XLogP3.54
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-acetamido-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760057
tert-butyl 4-[2-(methylcarbamoyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 140760048
tert-butyl 4-[2-[(dimethylamino)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166094743
2,2,2-trifluoro-N-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 11163291
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl N-[2-(4-cyclohexylpiperazin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 140760059
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 53216820
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461747
tert-butyl 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 171070870
tert-butyl 3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644955
tert-butyl 4-[5-[hydroxy-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 172623385

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate (CID 140760038) is tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2NC(=O)C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate?
The InChIKey is SZZSESQBZYQBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BF3N3O5/c1-20(2,3)33-19(32)30-12-10-29(11-13-30)17-14-15(24-34-21(4,5)22(6,7)35-24)8-9-16(17)28-18(31)23(25,26)27/h8-9,14H,10-13H2,1-7H3,(H,28,31).
What are the key properties of tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate has a molecular weight of 499.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 140760038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).