tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate

C22H33BFNO4 — CID 85470658

IUPACtert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C22H33BFNO4/c1-20(2,3)27-19(26)25-13-12-17(15-8-10-16(24)11-9-15)18(14-25)23-28-21(4,5)22(6,7)29-23/h8-11,17-18H,12-14H2,1-7H3/t17-,18+/m1/s1
InChIKeyLLEYHLNNORGNOF-MSOLQXFVSA-N
MW405.32 g/mol
LogP5.01
Rot. Bonds2

About tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate

tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate (PubChem CID 85470658) has the molecular formula C22H33BFNO4 and a molecular weight of 405.32 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
PubChem CID85470658
Molecular FormulaC22H33BFNO4
Molecular Weight405.32 g/mol
Exact Mass405.25
IUPAC Nametert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C22H33BFNO4/c1-20(2,3)27-19(26)25-13-12-17(15-8-10-16(24)11-9-15)18(14-25)23-28-21(4,5)22(6,7)29-23/h8-11,17-18H,12-14H2,1-7H3/t17-,18+/m1/s1
InChIKeyLLEYHLNNORGNOF-MSOLQXFVSA-N
XLogP5.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
Tert-butyl 4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 11301928
1-(tert-Butoxycarbonyl)-3-(4-(trifluoromethyl)phenyl)piperidine
CID 102106849
1-Boc-3-(4-fluorophenyl)piperidine
CID 122234266
(2-(Tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-6-YL)boronic acid pinacol ester
CID 52987621
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-dihydroisoquinoline-2(1H)-carboxylate
CID 53302321
tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 57505885
Tert-butyl1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68164790
tert-Butyl 4-fluoro-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 89735167
Tert-butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate
CID 90202778
1-tert-Butoxycarbonyl-4fluoro-4-[2-(4-fluorophenyl)ethyl]piperidine
CID 10687516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate (CID 85470658) is tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H](B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate?
The InChIKey is LLEYHLNNORGNOF-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H33BFNO4/c1-20(2,3)27-19(26)25-13-12-17(15-8-10-16(24)11-9-15)18(14-25)23-28-21(4,5)22(6,7)29-23/h8-11,17-18H,12-14H2,1-7H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate has a molecular weight of 405.32 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(4-fluorophenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 85470658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).