2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid

C19H32BN3O4 — CID 53418186

IUPAC2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CCN1C(=O)O
InChIInChI=1S/C19H32BN3O4/c1-17(2,3)15-10-14(8-9-22(15)16(24)25)23-12-13(11-21-23)20-26-18(4,5)19(6,7)27-20/h11-12,14-15H,8-10H2,1-7H3,(H,24,25)
InChIKeyITMAQISUFZBURI-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.91
Rot. Bonds2

About 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid

2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 53418186) has the molecular formula C19H32BN3O4 and a molecular weight of 377.29 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid
PubChem CID53418186
Molecular FormulaC19H32BN3O4
Molecular Weight377.29 g/mol
Exact Mass377.25
IUPAC Name2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CCN1C(=O)O
InChIInChI=1S/C19H32BN3O4/c1-17(2,3)15-10-14(8-9-22(15)16(24)25)23-12-13(11-21-23)20-26-18(4,5)19(6,7)27-20/h11-12,14-15H,8-10H2,1-7H3,(H,24,25)
InChIKeyITMAQISUFZBURI-UHFFFAOYSA-N
XLogP2.91
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-1-(2,2,2-trifluoroethyl)piperidine
CID 67363598
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-fluoro-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborepan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 153337166
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
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90874318
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
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 67050635
(3R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 99775691
CID 164585973
CID 164585973
1-[(3S)-pyrrolidin-3-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 99866972
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 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) is 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(n2cc(B3OC(C)(C)C(C)(C)O3)cn2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is ITMAQISUFZBURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BN3O4/c1-17(2,3)15-10-14(8-9-22(15)16(24)25)23-12-13(11-21-23)20-26-18(4,5)19(6,7)27-20/h11-12,14-15H,8-10H2,1-7H3,(H,24,25).
What are the key properties of 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 377.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 53418186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).