tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate

C23H33BFN3O4 — CID 178043187

IUPACtert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(B3OC(C)(C)C(C)(C)O3)c3ccccc32)[C@@H](F)C1
InChIInChI=1S/C23H33BFN3O4/c1-21(2,3)30-20(29)27-13-12-18(16(25)14-27)28-17-11-9-8-10-15(17)19(26-28)24-31-22(4,5)23(6,7)32-24/h8-11,16,18H,12-14H2,1-7H3/t16-,18+/m0/s1
InChIKeyCLAJOGUAGDTIGK-FUHWJXTLSA-N
MW445.34 g/mol
LogP3.86
Rot. Bonds2

About tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate

tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate (PubChem CID 178043187) has the molecular formula C23H33BFN3O4 and a molecular weight of 445.34 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate
PubChem CID178043187
Molecular FormulaC23H33BFN3O4
Molecular Weight445.34 g/mol
Exact Mass445.25
IUPAC Nametert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2nc(B3OC(C)(C)C(C)(C)O3)c3ccccc32)[C@@H](F)C1
InChIInChI=1S/C23H33BFN3O4/c1-21(2,3)30-20(29)27-13-12-18(16(25)14-27)28-17-11-9-8-10-15(17)19(26-28)24-31-22(4,5)23(6,7)32-24/h8-11,16,18H,12-14H2,1-7H3/t16-,18+/m0/s1
InChIKeyCLAJOGUAGDTIGK-FUHWJXTLSA-N
XLogP3.86
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-(3-bromoindazol-1-yl)-4-fluoropyrrolidine-1-carboxylate
CID 178043156
tert-butyl 4-cyano-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]piperidine-1-carboxylate
CID 178042937
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,6,7,7a-tetrahydro-3aH-thieno[3,2-c]pyridine-5-carboxylate
CID 162424692
tert-butyl 3-(3-bromoindazol-1-yl)azetidine-1-carboxylate
CID 178043117
tert-butyl (3S,4R)-4-(3-bromo-4,5,6,7-tetrahydroindazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 178043054
tert-butyl 3-fluoro-4-(5-methyl-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 118288730
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-2-yl]piperidine-1-carboxylate
CID 102306514
tert-butyl 3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 172644826

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate (CID 178043187) is tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](n2nc(B3OC(C)(C)C(C)(C)O3)c3ccccc32)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate?
The InChIKey is CLAJOGUAGDTIGK-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H33BFN3O4/c1-21(2,3)30-20(29)27-13-12-18(16(25)14-27)28-17-11-9-8-10-15(17)19(26-28)24-31-22(4,5)23(6,7)32-24/h8-11,16,18H,12-14H2,1-7H3/t16-,18+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate has a molecular weight of 445.34 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-fluoro-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 178043187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).