tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate

C21H34BN3O4 — CID 67959896

IUPACtert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)25-10-8-9-16(14-25)24-17-11-15(12-23-13-17)22-28-20(4,5)21(6,7)29-22/h11-13,16,24H,8-10,14H2,1-7H3
InChIKeyWYDLWERRLNAGFY-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.19
Rot. Bonds3

About tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 67959896) has the molecular formula C21H34BN3O4 and a molecular weight of 403.33 g/mol. Its IUPAC name is tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID67959896
Molecular FormulaC21H34BN3O4
Molecular Weight403.33 g/mol
Exact Mass403.26
IUPAC Nametert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1
InChIInChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)25-10-8-9-16(14-25)24-17-11-15(12-23-13-17)22-28-20(4,5)21(6,7)29-22/h11-13,16,24H,8-10,14H2,1-7H3
InChIKeyWYDLWERRLNAGFY-UHFFFAOYSA-N
XLogP3.19
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate (CID 67959896) is tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cncc(B3OC(C)(C)C(C)(C)O3)c2)C1.
What is the InChIKey of tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is WYDLWERRLNAGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)25-10-8-9-16(14-25)24-17-11-15(12-23-13-17)22-28-20(4,5)21(6,7)29-22/h11-13,16,24H,8-10,14H2,1-7H3.
What are the key properties of tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 403.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 67959896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).