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

C18H30BN3O4 — CID 68640398

IUPACtert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CN1
InChIInChI=1S/C18H30BN3O4/c1-16(2,3)24-15(23)14-8-13(10-20-14)22-11-12(9-21-22)19-25-17(4,5)18(6,7)26-19/h9,11,13-14,20H,8,10H2,1-7H3
InChIKeyXXHCDZMCLZRVCP-UHFFFAOYSA-N
MW363.27 g/mol
LogP1.43
Rot. Bonds3

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

tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 68640398) has the molecular formula C18H30BN3O4 and a molecular weight of 363.27 g/mol. Its IUPAC name is tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate
PubChem CID68640398
Molecular FormulaC18H30BN3O4
Molecular Weight363.27 g/mol
Exact Mass363.23
IUPAC Nametert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CN1
InChIInChI=1S/C18H30BN3O4/c1-16(2,3)24-15(23)14-8-13(10-20-14)22-11-12(9-21-22)19-25-17(4,5)18(6,7)26-19/h9,11,13-14,20H,8,10H2,1-7H3
InChIKeyXXHCDZMCLZRVCP-UHFFFAOYSA-N
XLogP1.43
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
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]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 3-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidin-1-yl]propanoate
CID 168946156
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
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
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
CID 164585973
CID 164585973
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
tert-butyl (4R)-2,2-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142603809
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 (4S)-2,2-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142603673
tert-butyl (2S,6R)-2,6-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 142458156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate (CID 68640398) is tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CN1.
What is the InChIKey of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is XXHCDZMCLZRVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BN3O4/c1-16(2,3)24-15(23)14-8-13(10-20-14)22-11-12(9-21-22)19-25-17(4,5)18(6,7)26-19/h9,11,13-14,20H,8,10H2,1-7H3.
What are the key properties of tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate?
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 363.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 68640398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).