tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate

C21H36BN3O4 — CID 168946156

IUPACtert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C21H36BN3O4/c1-19(2,3)27-18(26)10-12-24-11-8-9-17(15-24)25-14-16(13-23-25)22-28-20(4,5)21(6,7)29-22/h13-14,17H,8-12,15H2,1-7H3
InChIKeyJAIXZCJAXDMOGG-UHFFFAOYSA-N
MW405.35 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate

tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate (PubChem CID 168946156) has the molecular formula C21H36BN3O4 and a molecular weight of 405.35 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate
PubChem CID168946156
Molecular FormulaC21H36BN3O4
Molecular Weight405.35 g/mol
Exact Mass405.28
IUPAC Nametert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1
InChIInChI=1S/C21H36BN3O4/c1-19(2,3)27-18(26)10-12-24-11-8-9-17(15-24)25-14-16(13-23-25)22-28-20(4,5)21(6,7)29-22/h13-14,17H,8-12,15H2,1-7H3
InChIKeyJAIXZCJAXDMOGG-UHFFFAOYSA-N
XLogP2.55
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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 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 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-tetraethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 171392913
1-(oxan-3-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66520913
tert-butyl 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butoxy]acetate
CID 145261866
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 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
CID 164585973
CID 164585973
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
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine
CID 67363598
8-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-8-azabicyclo[3.2.1]octane
CID 168945337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate?
The IUPAC name of 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) is tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate is CC(C)(C)OC(=O)CCN1CCCC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1.
What is the InChIKey of tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate?
The InChIKey is JAIXZCJAXDMOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BN3O4/c1-19(2,3)27-18(26)10-12-24-11-8-9-17(15-24)25-14-16(13-23-25)22-28-20(4,5)21(6,7)29-22/h13-14,17H,8-12,15H2,1-7H3.
What are the key properties of tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate?
tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate has a molecular weight of 405.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 168946156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).