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

C71H101BBrN9O8 — CID 165013122

IUPACtert-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
SMILESCC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.C[C@@H]1CC[C@@H](c2ccc(-c3cn[nH]c3)cc2)NC1.C[C@@H]1CC[C@@H](c2ccc(-c3cnn(C4CCCCO4)c3)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/c1-18-8-13-22(27(16-18)24(29)31-25(2,3)4)20-11-9-19(10-12-20)21-15-26-28(17-21)23-7-5-6-14-30-23;1-12-5-10-15(13-6-8-14(18)9-7-13)19(11-12)16(20)21-17(2,3)4;1-11-2-7-15(16-8-11)13-5-3-12(4-6-13)14-9-17-18-10-14;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12/h9-12,15,17-18,22-23H,5-8,13-14,16H2,1-4H3;6-9,12,15H,5,10-11H2,1-4H3;3-6,9-11,15-16H,2,7-8H2,1H3,(H,17,18);9-10,12H,5-8H2,1-4H3/t18-,22+,23?;12-,15+;11-,15+;/m111./s1
InChIKeyJZTDUPQJRHVJFV-NZXJFTCCSA-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-[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

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 (PubChem CID 165013122) 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-[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.

Molecular Properties

Compound Nametert-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
PubChem CID165013122
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-[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
SMILESCC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.C[C@@H]1CC[C@@H](c2ccc(-c3cn[nH]c3)cc2)NC1.C[C@@H]1CC[C@@H](c2ccc(-c3cnn(C4CCCCO4)c3)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/c1-18-8-13-22(27(16-18)24(29)31-25(2,3)4)20-11-9-19(10-12-20)21-15-26-28(17-21)23-7-5-6-14-30-23;1-12-5-10-15(13-6-8-14(18)9-7-13)19(11-12)16(20)21-17(2,3)4;1-11-2-7-15(16-8-11)13-5-3-12(4-6-13)14-9-17-18-10-14;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12/h9-12,15,17-18,22-23H,5-8,13-14,16H2,1-4H3;6-9,12,15H,5,10-11H2,1-4H3;3-6,9-11,15-16H,2,7-8H2,1H3,(H,17,18);9-10,12H,5-8H2,1-4H3/t18-,22+,23?;12-,15+;11-,15+;/m111./s1
InChIKeyJZTDUPQJRHVJFV-NZXJFTCCSA-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-[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 with MolForge

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Related Compounds

1,4-dibromo-2,3,5,6-tetradeuteriobenzene;1-(oxan-2-yl)-4-[2,3,5,6-tetradeuterio-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]pyrazole;1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-[2,3,5,6-tetradeuterio-4-(1H-pyrazol-4-yl)phenyl]-1H-pyrazole
CID 160641685
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

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-[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?
The IUPAC name of 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) is 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.
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-[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?
The canonical SMILES for 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 is CC1(C)OB(c2cnn(C3CCCCO3)c2)OC1(C)C.C[C@@H]1CC[C@@H](c2ccc(-c3cn[nH]c3)cc2)NC1.C[C@@H]1CC[C@@H](c2ccc(-c3cnn(C4CCCCO4)c3)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-[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?
The InChIKey is JZTDUPQJRHVJFV-NZXJFTCCSA-N. The full InChI is InChI=1S/C25H35N3O3.C17H24BrNO2.C15H19N3.C14H23BN2O3/c1-18-8-13-22(27(16-18)24(29)31-25(2,3)4)20-11-9-19(10-12-20)21-15-26-28(17-21)23-7-5-6-14-30-23;1-12-5-10-15(13-6-8-14(18)9-7-13)19(11-12)16(20)21-17(2,3)4;1-11-2-7-15(16-8-11)13-5-3-12(4-6-13)14-9-17-18-10-14;1-13(2)14(3,4)20-15(19-13)11-9-16-17(10-11)12-7-5-6-8-18-12/h9-12,15,17-18,22-23H,5-8,13-14,16H2,1-4H3;6-9,12,15H,5,10-11H2,1-4H3;3-6,9-11,15-16H,2,7-8H2,1H3,(H,17,18);9-10,12H,5-8H2,1-4H3/t18-,22+,23?;12-,15+;11-,15+;/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-[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?
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 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-[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 is sourced from PubChem (CID 165013122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).