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

C36H56BBrN6O6 — CID 159641063

IUPACtert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C21H34BN3O4.C15H22BrN3O2/c1-19(2,3)27-18(26)25-12-10-24(11-13-25)15-17-9-8-16(14-23-17)22-28-20(4,5)21(6,7)29-22;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13/h8-9,14H,10-13,15H2,1-7H3;4-5,10H,6-9,11H2,1-3H3
InChIKeyMQIYPEWNVIPSFA-UHFFFAOYSA-N
MW759.60 g/mol
LogP5.33
Rot. Bonds5

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

tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 159641063) has the molecular formula C36H56BBrN6O6 and a molecular weight of 759.60 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID159641063
Molecular FormulaC36H56BBrN6O6
Molecular Weight759.60 g/mol
Exact Mass758.35
IUPAC Nametert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1
InChIInChI=1S/C21H34BN3O4.C15H22BrN3O2/c1-19(2,3)27-18(26)25-12-10-24(11-13-25)15-17-9-8-16(14-23-17)22-28-20(4,5)21(6,7)29-22;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13/h8-9,14H,10-13,15H2,1-7H3;4-5,10H,6-9,11H2,1-3H3
InChIKeyMQIYPEWNVIPSFA-UHFFFAOYSA-N
XLogP5.33
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.60
LogP ≤ 55.33
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)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate (CID 159641063) is tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is MQIYPEWNVIPSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BN3O4.C15H22BrN3O2/c1-19(2,3)27-18(26)25-12-10-24(11-13-25)15-17-9-8-16(14-23-17)22-28-20(4,5)21(6,7)29-22;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13/h8-9,14H,10-13,15H2,1-7H3;4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 759.60 g/mol, XLogP of 5.33, 5 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)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 159641063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).