tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)

C105H104BrN3O6P4Pd — CID 159180438

IUPACtert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(Br)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(C#N)cc2)CC1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C17H22N2O3.C16H22BrNO3.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)14-6-4-13(12-18)5-7-14;1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-4-6-13(17)7-5-12;/h4*1-15H;4-7,21H,8-11H2,1-3H3;4-7,20H,8-11H2,1-3H3;
InChIKeyKMUXKKRFYXFOMU-UHFFFAOYSA-N
MW1814.22 g/mol
LogP20.22
Rot. Bonds14

About tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)

tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane) (PubChem CID 159180438) has the molecular formula C105H104BrN3O6P4Pd and a molecular weight of 1814.22 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane).

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)
PubChem CID159180438
Molecular FormulaC105H104BrN3O6P4Pd
Molecular Weight1814.22 g/mol
Exact Mass1811.51
IUPAC Nametert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(Br)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(C#N)cc2)CC1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15P.C17H22N2O3.C16H22BrNO3.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)14-6-4-13(12-18)5-7-14;1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-4-6-13(17)7-5-12;/h4*1-15H;4-7,21H,8-11H2,1-3H3;4-7,20H,8-11H2,1-3H3;
InChIKeyKMUXKKRFYXFOMU-UHFFFAOYSA-N
XLogP20.22
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001814.22
LogP ≤ 520.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)?
The IUPAC name of tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane) (CID 159180438) is tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane).
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane) is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(Br)cc2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(C#N)cc2)CC1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)?
The InChIKey is KMUXKKRFYXFOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15P.C17H22N2O3.C16H22BrNO3.Pd/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(2,3)22-15(20)19-10-8-17(21,9-11-19)14-6-4-13(12-18)5-7-14;1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-4-6-13(17)7-5-12;/h4*1-15H;4-7,21H,8-11H2,1-3H3;4-7,20H,8-11H2,1-3H3;.
What are the key properties of tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane)?
tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane) has a molecular weight of 1814.22 g/mol, XLogP of 20.22, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-(4-cyanophenyl)-4-hydroxypiperidine-1-carboxylate;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159180438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).