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

C34H52BBrN6O6 — CID 159138615

IUPACtert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C20H32BN3O4.C14H20BrN3O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h8-9,14H,10-13H2,1-7H3;4-5,10H,6-9H2,1-3H3
InChIKeyKHUXFQLOJHJGMS-UHFFFAOYSA-N
MW731.54 g/mol
LogP5.34
Rot. Bonds3

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

tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 159138615) has the molecular formula C34H52BBrN6O6 and a molecular weight of 731.54 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID159138615
Molecular FormulaC34H52BBrN6O6
Molecular Weight731.54 g/mol
Exact Mass730.32
IUPAC Nametert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C20H32BN3O4.C14H20BrN3O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h8-9,14H,10-13H2,1-7H3;4-5,10H,6-9H2,1-3H3
InChIKeyKHUXFQLOJHJGMS-UHFFFAOYSA-N
XLogP5.34
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

4-Boc-1-(5-bromo-2-pyridyl)piperazine
CID 11244775
2-(4-tert-Butoxycarbonylpiperazin-1-yl)pyridine-4-boronic acid, pinacol ester
CID 17998916
2-(4-Boc-piperazin-1-yl)-4-methylpyridine-5-boronic acid pinacol ester
CID 46739051
tert-Butyl 4-(4-bromopyridin-2-yl)piperazine-1-carboxylate
CID 53217365
Tert-butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate
CID 16217947
Tert-butyl 4-[2-[4-(4-bromo-2-pyridinyl)piperazin-1-yl]-1,1-difluoroethyl]piperidine-1-carboxylate
CID 156866796
Tert-butyl 4-[[4-(4-bromo-2-pyridinyl)piperazin-1-yl]methyl]-4-fluoropiperidine-1-carboxylate
CID 165137011
[2-[4-[[4-Fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-4-pyridinyl]boronic acid
CID 165137224
Tert-butyl 4-[[1-(4-bromo-5-fluoro-2-pyridinyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 165137602
Tert-butyl 4-[2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-2,2-difluoroethyl]piperazine-1-carboxylate
CID 165371160
tert-Butyl 4-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)piperazine-1-carboxylate
CID 44721339
tert-Butyl 4-(3-bromopyridin-2-yl)piperazine-1-carboxylate
CID 46739705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate (CID 159138615) is tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(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-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KHUXFQLOJHJGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BN3O4.C14H20BrN3O2/c1-18(2,3)26-17(25)24-12-10-23(11-13-24)16-9-8-15(14-22-16)21-27-19(4,5)20(6,7)28-21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-5-4-11(15)10-16-12/h8-9,14H,10-13H2,1-7H3;4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 731.54 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 159138615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).