tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

C21H35BFN3O4 — CID 153337166

IUPACtert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(B3OCCC(C)(C)C(C)(C)O3)cn2)CC1F
InChIInChI=1S/C21H35BFN3O4/c1-19(2,3)29-18(27)25-10-8-16(12-17(25)23)26-14-15(13-24-26)22-28-11-9-20(4,5)21(6,7)30-22/h13-14,16-17H,8-12H2,1-7H3
InChIKeyADDKDOCJNGOZFI-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.69
Rot. Bonds2

About tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 153337166) has the molecular formula C21H35BFN3O4 and a molecular weight of 423.34 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID153337166
Molecular FormulaC21H35BFN3O4
Molecular Weight423.34 g/mol
Exact Mass423.27
IUPAC Nametert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(B3OCCC(C)(C)C(C)(C)O3)cn2)CC1F
InChIInChI=1S/C21H35BFN3O4/c1-19(2,3)29-18(27)25-10-8-16(12-17(25)23)26-14-15(13-24-26)22-28-11-9-20(4,5)21(6,7)30-22/h13-14,16-17H,8-12H2,1-7H3
InChIKeyADDKDOCJNGOZFI-UHFFFAOYSA-N
XLogP3.69
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 121225972
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)phenyl]piperidine-1-carboxylate
CID 174101454
2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid
CID 53418186
tert-butyl 4-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 171392913
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 154810236
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate
CID 68640398
tert-butyl 2,2,4,6,6-pentadeuterio-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 140629255
tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate
CID 168946156
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclohexane-1-carboxylate;bis(4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine)
CID 158230796
tert-butyl 4-[4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 53487960
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 153337166) is tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(B3OCCC(C)(C)C(C)(C)O3)cn2)CC1F.
What is the InChIKey of tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ADDKDOCJNGOZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BFN3O4/c1-19(2,3)29-18(27)25-10-8-16(12-17(25)23)26-14-15(13-24-26)22-28-11-9-20(4,5)21(6,7)30-22/h13-14,16-17H,8-12H2,1-7H3.
What are the key properties of tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 423.34 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 153337166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).