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

C51H76BBrN6O8 — CID 159453458

IUPACtert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cccnc1.CC(C)(C)OC(=O)N1CCCC[C@H]1c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC(=O)N1CCCC[C@H]1c1cncc(Br)c1
InChIInChI=1S/C21H33BN2O4.C15H21BrN2O2.C15H22N2O2/c1-19(2,3)26-18(25)24-11-9-8-10-17(24)15-12-16(14-23-13-15)22-27-20(4,5)21(6,7)28-22;1-15(2,3)20-14(19)18-7-5-4-6-13(18)11-8-12(16)10-17-9-11;1-15(2,3)19-14(18)17-10-5-4-8-13(17)12-7-6-9-16-11-12/h12-14,17H,8-11H2,1-7H3;8-10,13H,4-7H2,1-3H3;6-7,9,11,13H,4-5,8,10H2,1-3H3/t17-;2*13-/m000/s1
InChIKeyLTRBKGMLZXKORQ-GUSLOERQSA-N
MW991.92 g/mol
LogP11.69
Rot. Bonds4

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

tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate (PubChem CID 159453458) has the molecular formula C51H76BBrN6O8 and a molecular weight of 991.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate
PubChem CID159453458
Molecular FormulaC51H76BBrN6O8
Molecular Weight991.92 g/mol
Exact Mass990.50
IUPAC Nametert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1c1cccnc1.CC(C)(C)OC(=O)N1CCCC[C@H]1c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC(=O)N1CCCC[C@H]1c1cncc(Br)c1
InChIInChI=1S/C21H33BN2O4.C15H21BrN2O2.C15H22N2O2/c1-19(2,3)26-18(25)24-11-9-8-10-17(24)15-12-16(14-23-13-15)22-27-20(4,5)21(6,7)28-22;1-15(2,3)20-14(19)18-7-5-4-6-13(18)11-8-12(16)10-17-9-11;1-15(2,3)19-14(18)17-10-5-4-8-13(17)12-7-6-9-16-11-12/h12-14,17H,8-11H2,1-7H3;8-10,13H,4-7H2,1-3H3;6-7,9,11,13H,4-5,8,10H2,1-3H3/t17-;2*13-/m000/s1
InChIKeyLTRBKGMLZXKORQ-GUSLOERQSA-N
XLogP11.69
TPSA145.75 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.92
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
5-bromopyridin-3-amine;tert-butyl 4-(5-amino-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;propane
CID 157213032
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
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
2-Bromo-5-methylpyridine;ethyl 4-aminopiperidine-1-carboxylate;ethyl 4-[(5-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate;5-methyl-2-(piperidin-4-ylmethyl)pyridine
CID 157560085
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157612364
Tert-butyl 4-[2-(5-bromo-3-pyridinyl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-[5-[(6-methyl-3-pyridinyl)methyl]-3-pyridinyl]ethyl]piperidine-1-carboxylate;6-methylpyridin-3-amine
CID 157636951
4-Bromo-3-methylpyridine;tert-butyl 3-(3-methyl-4-pyridinyl)piperidine-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-dihydropyridin-3-ylium-1-carboxylate
CID 157648635
4-bromopyridine;tert-butyl 5-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;hydrochloride
CID 157707164
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid
CID 158554007
3-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-5-[3-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-3-pyridinyl]-5-(3-pyridin-3-ylphenyl)phenyl]pyridine;3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-5-bromopyridine;3-[3-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;methane
CID 159361020

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate (CID 159453458) is tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[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 (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1c1cccnc1.CC(C)(C)OC(=O)N1CCCC[C@H]1c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C)(C)OC(=O)N1CCCC[C@H]1c1cncc(Br)c1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate?
The InChIKey is LTRBKGMLZXKORQ-GUSLOERQSA-N. The full InChI is InChI=1S/C21H33BN2O4.C15H21BrN2O2.C15H22N2O2/c1-19(2,3)26-18(25)24-11-9-8-10-17(24)15-12-16(14-23-13-15)22-27-20(4,5)21(6,7)28-22;1-15(2,3)20-14(19)18-7-5-4-6-13(18)11-8-12(16)10-17-9-11;1-15(2,3)19-14(18)17-10-5-4-8-13(17)12-7-6-9-16-11-12/h12-14,17H,8-11H2,1-7H3;8-10,13H,4-7H2,1-3H3;6-7,9,11,13H,4-5,8,10H2,1-3H3/t17-;2*13-/m000/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate has a molecular weight of 991.92 g/mol, XLogP of 11.69, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-3-pyridinyl)piperidine-1-carboxylate;tert-butyl (2S)-2-pyridin-3-ylpiperidine-1-carboxylate;tert-butyl (2S)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 159453458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).