tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid

C42H54BBrF2N6O6 — CID 157305859

IUPACtert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.OB(O)c1cccc(F)c1
InChIInChI=1S/C21H26FN3O2.C15H22BrN3O2.C6H6BFO2/c1-21(2,3)27-20(26)25-11-9-24(10-12-25)15-19-8-7-17(14-23-19)16-5-4-6-18(22)13-16;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;8-6-3-1-2-5(4-6)7(9)10/h4-8,13-14H,9-12,15H2,1-3H3;4-5,10H,6-9,11H2,1-3H3;1-4,9-10H
InChIKeyBCLNUTRTJNETOQ-UHFFFAOYSA-N
MW867.64 g/mol
LogP6.34
Rot. Bonds6

About tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid

tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid (PubChem CID 157305859) has the molecular formula C42H54BBrF2N6O6 and a molecular weight of 867.64 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
PubChem CID157305859
Molecular FormulaC42H54BBrF2N6O6
Molecular Weight867.64 g/mol
Exact Mass866.33
IUPAC Nametert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.OB(O)c1cccc(F)c1
InChIInChI=1S/C21H26FN3O2.C15H22BrN3O2.C6H6BFO2/c1-21(2,3)27-20(26)25-11-9-24(10-12-25)15-19-8-7-17(14-23-19)16-5-4-6-18(22)13-16;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;8-6-3-1-2-5(4-6)7(9)10/h4-8,13-14H,9-12,15H2,1-3H3;4-5,10H,6-9,11H2,1-3H3;1-4,9-10H
InChIKeyBCLNUTRTJNETOQ-UHFFFAOYSA-N
XLogP6.34
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.64
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-((3,5-Dimethyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-piperidine-1-carboxylic acid tert-butyl ester
CID 67272166
tert-butyl 4-[2-[(2S)-4-[(5-bromopyridin-2-yl)-[4-(trifluoromethyl)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058848
1-[[5-(3-Fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 157137473
1-[[5-(3-Fluorophenyl)-2-pyridinyl]methyl]piperazine;1,1,1,3,3,3-hexafluoropropan-2-ol;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;methane
CID 158875063
CID 159950153
CID 159950153
5-bromo-2-ethylpyridine;tert-butyl 6-(6-ethyl-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;2-ethyl-5-(3-methyl-2,3,4,5-tetrahydropyridin-6-yl)pyridine;2-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;(3-methyl-1,2,3,4-tetrahydropyridin-6-yl) trifluoromethanesulfonate
CID 165109081
tert-butyl N-[(5-bromo-2-pyridinyl)methyl]-N-[(1R)-1-(2-fluorophenyl)ethyl]carbamate
CID 176225255
3-[1-(6-Bromo-2-pyridinyl)-2,2-dipyridin-3-ylethyl]-1,3-oxazinan-2-one
CID 87216449
tert-butyl N-[3-[5-[[6-[(2S,6R)-6-(3-bromo-2-pyridinyl)-1-methylpiperidin-2-yl]-5-methyl-2-pyridinyl]methyl]-2-methyl-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3H-pyridin-3-yl]prop-2-ynyl]carbamate
CID 155453217
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
3-[1-(5-Bromo-2-pyridinyl)ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one;(2,4-difluorophenyl)boronic acid;3-[1-[5-(2,4-difluorophenyl)-2-pyridinyl]ethyl]-6-(4-fluorophenyl)-6-prop-2-enyl-1,3-oxazinan-2-one
CID 157273502
2-Bromopyridine;2-(4-fluoro-3,5-dimethylphenyl)pyridine;2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157356791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid?
The IUPAC name of tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid (CID 157305859) is tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid is CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cccc(F)c3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cn2)CC1.OB(O)c1cccc(F)c1.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid?
The InChIKey is BCLNUTRTJNETOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.C15H22BrN3O2.C6H6BFO2/c1-21(2,3)27-20(26)25-11-9-24(10-12-25)15-19-8-7-17(14-23-19)16-5-4-6-18(22)13-16;1-15(2,3)21-14(20)19-8-6-18(7-9-19)11-13-5-4-12(16)10-17-13;8-6-3-1-2-5(4-6)7(9)10/h4-8,13-14H,9-12,15H2,1-3H3;4-5,10H,6-9,11H2,1-3H3;1-4,9-10H.
What are the key properties of tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid?
tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid has a molecular weight of 867.64 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 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-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid is sourced from PubChem (CID 157305859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).