tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

C24H35BF3NO5 — CID 164687641

IUPACtert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H35BF3NO5/c1-21(2,3)32-20(30)29-10-8-9-16(14-29)15-31-19-12-17(24(26,27)28)11-18(13-19)25-33-22(4,5)23(6,7)34-25/h11-13,16H,8-10,14-15H2,1-7H3
InChIKeyWALAXXYWJCNCFL-UHFFFAOYSA-N
MW485.35 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 164687641) has the molecular formula C24H35BF3NO5 and a molecular weight of 485.35 g/mol. Its IUPAC name is tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID164687641
Molecular FormulaC24H35BF3NO5
Molecular Weight485.35 g/mol
Exact Mass485.26
IUPAC Nametert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C24H35BF3NO5/c1-21(2,3)32-20(30)29-10-8-9-16(14-29)15-31-19-12-17(24(26,27)28)11-18(13-19)25-33-22(4,5)23(6,7)34-25/h11-13,16H,8-10,14-15H2,1-7H3
InChIKeyWALAXXYWJCNCFL-UHFFFAOYSA-N
XLogP5.03
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxyethyl]piperidine-1-carboxylate
CID 99884415
tert-butyl (3S)-3-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 99867914
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 86335159
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate (CID 164687641) is tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is WALAXXYWJCNCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BF3NO5/c1-21(2,3)32-20(30)29-10-8-9-16(14-29)15-31-19-12-17(24(26,27)28)11-18(13-19)25-33-22(4,5)23(6,7)34-25/h11-13,16H,8-10,14-15H2,1-7H3.
What are the key properties of tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 485.35 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 164687641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).