tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate

C21H34BN3O4 — CID 123183176

IUPACtert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(N)c(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)25-10-8-14(9-11-25)15-12-16(17(23)24-13-15)22-28-20(4,5)21(6,7)29-22/h12-14H,8-11H2,1-7H3,(H2,23,24)
InChIKeyMVEYSTLCZDBKDJ-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 123183176) has the molecular formula C21H34BN3O4 and a molecular weight of 403.33 g/mol. Its IUPAC name is tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate
PubChem CID123183176
Molecular FormulaC21H34BN3O4
Molecular Weight403.33 g/mol
Exact Mass403.26
IUPAC Nametert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(N)c(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)25-10-8-14(9-11-25)15-12-16(17(23)24-13-15)22-28-20(4,5)21(6,7)29-22/h12-14H,8-11H2,1-7H3,(H2,23,24)
InChIKeyMVEYSTLCZDBKDJ-UHFFFAOYSA-N
XLogP3.08
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.08
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 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate (CID 123183176) is tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is MVEYSTLCZDBKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BN3O4/c1-19(2,3)27-18(26)25-10-8-14(9-11-25)15-12-16(17(23)24-13-15)22-28-20(4,5)21(6,7)29-22/h12-14H,8-11H2,1-7H3,(H2,23,24).
What are the key properties of tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 403.33 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 123183176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).