dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine

C53H75BrCl2K2N2O5 — CID 159094109

About dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine

dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine (PubChem CID 159094109) has the molecular formula C53H75BrCl2K2N2O5 and a molecular weight of 1049.20 g/mol. Its IUPAC name is dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine.

Molecular Properties

• Compound Name: dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine
• PubChem CID: 159094109
• Molecular Formula: C53H75BrCl2K2N2O5
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1046.35
• IUPAC Name: dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine
• SMILES: C.C.O=CO[O-].O[C@H](CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@H](CN1CCC[C@@H](CCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.[H-].[K+].[K+].c1ccc(CC[C@@H]2CCCNC2)cc1
• InChI: InChI=1S/C25H32ClNO.C13H19N.C12H14BrClO.CH2O3.2CH4.2K.H/c26-23-13-11-22(12-14-23)25(15-5-16-25)24(28)19-27-17-4-8-21(18-27)10-9-20-6-2-1-3-7-20;1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13;13-8-11(15)12(6-1-7-12)9-2-4-10(14)5-3-9;2-1-4-3;;;;;/h1-3,6-7,11-14,21,24,28H,4-5,8-10,15-19H2;1-3,5-6,13-14H,4,7-11H2;2-5,11,15H,1,6-8H2;1,3H;2*1H4;;;/q;;;;;;2*+1;-1/p-1/t21-,24+;13-;11-;;;;;;/m001....../s1
• InChIKey: BLWLNKUALCKIPC-TVYNHKBPSA-M
• XLogP: 5.43
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.20
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine?

The IUPAC name of dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine (CID 159094109) is dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine.

What is the SMILES notation for dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine?

The canonical SMILES for dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine is C.C.O=CO[O-].O[C@H](CBr)C1(c2ccc(Cl)cc2)CCC1.O[C@H](CN1CCC[C@@H](CCc2ccccc2)C1)C1(c2ccc(Cl)cc2)CCC1.[H-].[K+].[K+].c1ccc(CC[C@@H]2CCCNC2)cc1.

What is the InChIKey of dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine?

The InChIKey is BLWLNKUALCKIPC-TVYNHKBPSA-M. The full InChI is InChI=1S/C25H32ClNO.C13H19N.C12H14BrClO.CH2O3.2CH4.2K.H/c26-23-13-11-22(12-14-23)25(15-5-16-25)24(28)19-27-17-4-8-21(18-27)10-9-20-6-2-1-3-7-20;1-2-5-12(6-3-1)8-9-13-7-4-10-14-11-13;13-8-11(15)12(6-1-7-12)9-2-4-10(14)5-3-9;2-1-4-3;;;;;/h1-3,6-7,11-14,21,24,28H,4-5,8-10,15-19H2;1-3,5-6,13-14H,4,7-11H2;2-5,11,15H,1,6-8H2;1,3H;2*1H4;;;/q;;;;;;2*+1;-1/p-1/t21-,24+;13-;11-;;;;;;/m001....../s1.

What are the key properties of dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine?

dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine has a molecular weight of 1049.20 g/mol, XLogP of 5.43, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(1S)-2-bromo-1-[1-(4-chlorophenyl)cyclobutyl]ethanol;(1S)-1-[1-(4-chlorophenyl)cyclobutyl]-2-[(3R)-3-(2-phenylethyl)piperidin-1-yl]ethanol;hydride;methane;oxido formate;(3R)-3-(2-phenylethyl)piperidine is sourced from PubChem (CID 159094109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).