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

C19H32BN3O4 — CID 140629255

IUPACtert-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
SMILES[2H]C1([2H])CC([2H])(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC([2H])([2H])N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32BN3O4/c1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20/h12-13,15H,8-11H2,1-7H3/i10D2,11D2,15D
InChIKeyQSQWENQPOSRWLP-FPQCMJPGSA-N
MW382.32 g/mol
LogP2.75
Rot. Bonds2

About 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

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 (PubChem CID 140629255) has the molecular formula C19H32BN3O4 and a molecular weight of 382.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID140629255
Molecular FormulaC19H32BN3O4
Molecular Weight382.32 g/mol
Exact Mass382.28
IUPAC Nametert-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
SMILES[2H]C1([2H])CC([2H])(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC([2H])([2H])N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H32BN3O4/c1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20/h12-13,15H,8-11H2,1-7H3/i10D2,11D2,15D
InChIKeyQSQWENQPOSRWLP-FPQCMJPGSA-N
XLogP2.75
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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-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-[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-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
CID 101043120
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 (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 (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 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 (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
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 2,2,4,6,6-pentadeuterio-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C1([2H])CC([2H])(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC([2H])([2H])N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is QSQWENQPOSRWLP-FPQCMJPGSA-N. The full InChI is InChI=1S/C19H32BN3O4/c1-17(2,3)25-16(24)22-10-8-15(9-11-22)23-13-14(12-21-23)20-26-18(4,5)19(6,7)27-20/h12-13,15H,8-11H2,1-7H3/i10D2,11D2,15D.
What are the key properties of 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?
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 has a molecular weight of 382.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140629255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).