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

C22H38BN3O4 — CID 142458156

IUPACtert-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
SMILESC[C@@H]1CC(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38BN3O4/c1-15-10-17(11-16(2)26(15)19(27)28-20(3,4)5)13-25-14-18(12-24-25)23-29-21(6,7)22(8,9)30-23/h12,14-17H,10-11,13H2,1-9H3/t15-,16+,17?
InChIKeyMLUQQDWQJHPJDM-SJPCQFCGSA-N
MW419.38 g/mol
LogP3.61
Rot. Bonds3

About 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

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 (PubChem CID 142458156) has the molecular formula C22H38BN3O4 and a molecular weight of 419.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142458156
Molecular FormulaC22H38BN3O4
Molecular Weight419.38 g/mol
Exact Mass419.30
IUPAC Nametert-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
SMILESC[C@@H]1CC(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H38BN3O4/c1-15-10-17(11-16(2)26(15)19(27)28-20(3,4)5)13-25-14-18(12-24-25)23-29-21(6,7)22(8,9)30-23/h12,14-17H,10-11,13H2,1-9H3/t15-,16+,17?
InChIKeyMLUQQDWQJHPJDM-SJPCQFCGSA-N
XLogP3.61
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.61
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 (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 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 134129804
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 2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butoxy]acetate
CID 145261866
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine
CID 142458257
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
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 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CC(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is MLUQQDWQJHPJDM-SJPCQFCGSA-N. The full InChI is InChI=1S/C22H38BN3O4/c1-15-10-17(11-16(2)26(15)19(27)28-20(3,4)5)13-25-14-18(12-24-25)23-29-21(6,7)22(8,9)30-23/h12,14-17H,10-11,13H2,1-9H3/t15-,16+,17?.
What are the key properties of 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?
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 has a molecular weight of 419.38 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142458156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).