tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C71H101BBrN9O8 — CID 165062271

IUPACtert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.C[C@@H]1CC[C@@H](c2ccc(-c3ccn[nH]3)cc2)NC1.C[C@@H]1CC[C@@H](c2ccc(-c3ccnn3C3CCCCO3)cc2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1CC[C@@H](c2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H35N3O3.C17H24BrNO2.C15H19N3.C14H23BN2O3/c1-18-8-13-21(27(17-18)24(29)31-25(2,3)4)19-9-11-20(12-10-19)22-14-15-26-28(22)23-7-5-6-16-30-23;1-12-5-10-15(13-6-8-14(18)9-7-13)19(11-12)16(20)21-17(2,3)4;1-11-2-7-14(16-10-11)12-3-5-13(6-4-12)15-8-9-17-18-15;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h9-12,14-15,18,21,23H,5-8,13,16-17H2,1-4H3;6-9,12,15H,5,10-11H2,1-4H3;3-6,8-9,11,14,16H,2,7,10H2,1H3,(H,17,18);8-9,12H,5-7,10H2,1-4H3/t18-,21+,23?;12-,15+;11-,14+;/m111./s1
InChIKeyRKAQKXPJZRMZHE-HBXZKHRKSA-N
MW1299.36 g/mol
LogP16.13
Rot. Bonds8

About tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 165062271) has the molecular formula C71H101BBrN9O8 and a molecular weight of 1299.36 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID165062271
Molecular FormulaC71H101BBrN9O8
Molecular Weight1299.36 g/mol
Exact Mass1297.70
IUPAC Nametert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.C[C@@H]1CC[C@@H](c2ccc(-c3ccn[nH]3)cc2)NC1.C[C@@H]1CC[C@@H](c2ccc(-c3ccnn3C3CCCCO3)cc2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1CC[C@@H](c2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H35N3O3.C17H24BrNO2.C15H19N3.C14H23BN2O3/c1-18-8-13-21(27(17-18)24(29)31-25(2,3)4)19-9-11-20(12-10-19)22-14-15-26-28(22)23-7-5-6-16-30-23;1-12-5-10-15(13-6-8-14(18)9-7-13)19(11-12)16(20)21-17(2,3)4;1-11-2-7-14(16-10-11)12-3-5-13(6-4-12)15-8-9-17-18-15;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h9-12,14-15,18,21,23H,5-8,13,16-17H2,1-4H3;6-9,12,15H,5,10-11H2,1-4H3;3-6,8-9,11,14,16H,2,7,10H2,1H3,(H,17,18);8-9,12H,5-7,10H2,1-4H3/t18-,21+,23?;12-,15+;11-,14+;/m111./s1
InChIKeyRKAQKXPJZRMZHE-HBXZKHRKSA-N
XLogP16.13
TPSA172.35 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.36
LogP ≤ 516.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

2-bromo-4-(trifluoromethyl)pyridine;tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate;tert-butyl 5-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-1-carboxylate;2-[2-(oxan-2-yl)pyrazol-3-yl]-4-(trifluoromethyl)pyridine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;2-(1H-pyrazol-5-yl)-4-(trifluoromethyl)pyridine;hydrochloride
CID 158180218
tert-butyl 2-[3-bromo-6-[3-(6-methyl-2-pyridinyl)-1-(oxan-2-yl)pyrazol-4-yl]quinolin-4-yl]pyrrolidine-1-carboxylate;tert-butyl pyrrolidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;6-[5-(6-methyl-2-pyridinyl)-1H-pyrazol-4-yl]-3-(1H-pyrazol-4-yl)-4-pyrrolidin-2-ylquinoline
CID 161204438
tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-4-yl)phenyl]piperidine;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 165013122

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 165062271) is tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.C[C@@H]1CC[C@@H](c2ccc(-c3ccn[nH]3)cc2)NC1.C[C@@H]1CC[C@@H](c2ccc(-c3ccnn3C3CCCCO3)cc2)N(C(=O)OC(C)(C)C)C1.C[C@@H]1CC[C@@H](c2ccc(Br)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RKAQKXPJZRMZHE-HBXZKHRKSA-N. The full InChI is InChI=1S/C25H35N3O3.C17H24BrNO2.C15H19N3.C14H23BN2O3/c1-18-8-13-21(27(17-18)24(29)31-25(2,3)4)19-9-11-20(12-10-19)22-14-15-26-28(22)23-7-5-6-16-30-23;1-12-5-10-15(13-6-8-14(18)9-7-13)19(11-12)16(20)21-17(2,3)4;1-11-2-7-14(16-10-11)12-3-5-13(6-4-12)15-8-9-17-18-15;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h9-12,14-15,18,21,23H,5-8,13,16-17H2,1-4H3;6-9,12,15H,5,10-11H2,1-4H3;3-6,8-9,11,14,16H,2,7,10H2,1H3,(H,17,18);8-9,12H,5-7,10H2,1-4H3/t18-,21+,23?;12-,15+;11-,14+;/m111./s1.
What are the key properties of tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1299.36 g/mol, XLogP of 16.13, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methylpiperidine-1-carboxylate;tert-butyl (2S,5R)-5-methyl-2-[4-[2-(oxan-2-yl)pyrazol-3-yl]phenyl]piperidine-1-carboxylate;(2S,5R)-5-methyl-2-[4-(1H-pyrazol-5-yl)phenyl]piperidine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 165062271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).