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

C20H31BBrN3O4 — CID 125180362

IUPACtert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(Br)c2B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H31BBrN3O4/c1-18(2,3)27-17(26)25-12-10-24(11-13-25)16-15(14(22)8-9-23-16)21-28-19(4,5)20(6,7)29-21/h8-9H,10-13H2,1-7H3
InChIKeyKAWUBZMKNQRTPW-UHFFFAOYSA-N
MW468.20 g/mol
LogP3.20
Rot. Bonds2

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

tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 125180362) has the molecular formula C20H31BBrN3O4 and a molecular weight of 468.20 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID125180362
Molecular FormulaC20H31BBrN3O4
Molecular Weight468.20 g/mol
Exact Mass467.16
IUPAC Nametert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nccc(Br)c2B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H31BBrN3O4/c1-18(2,3)27-17(26)25-12-10-24(11-13-25)16-15(14(22)8-9-23-16)21-28-19(4,5)20(6,7)29-21/h8-9H,10-13H2,1-7H3
InChIKeyKAWUBZMKNQRTPW-UHFFFAOYSA-N
XLogP3.20
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.20
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 125180362) is tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nccc(Br)c2B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KAWUBZMKNQRTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BBrN3O4/c1-18(2,3)27-17(26)25-12-10-24(11-13-25)16-15(14(22)8-9-23-16)21-28-19(4,5)20(6,7)29-21/h8-9H,10-13H2,1-7H3.
What are the key properties of tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 468.20 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 125180362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).