tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium

C86H112BF3N3O10SY- — CID 159707936

IUPACtert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium
SMILESCc1c(CC2CCc3cccc(B4OC(C)(C)C(C)(C)O4)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1c(CC2CCc3cccc(O)c32)ccc(C2CC[N-]CC2)c1C.Cc1c(CC2CCc3cccc(OS(=O)(=O)C(F)(F)F)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.[Y]
InChIInChI=1S/C34H48BNO4.C29H36F3NO5S.C23H28NO.Y/c1-22-23(2)28(24-17-19-36(20-18-24)31(37)38-32(3,4)5)16-15-26(22)21-27-14-13-25-11-10-12-29(30(25)27)35-39-33(6,7)34(8,9)40-35;1-18-19(2)24(20-13-15-33(16-14-20)27(34)37-28(3,4)5)12-11-22(18)17-23-10-9-21-7-6-8-25(26(21)23)38-39(35,36)29(30,31)32;1-15-16(2)21(17-10-12-24-13-11-17)9-8-19(15)14-20-7-6-18-4-3-5-22(25)23(18)20;/h10-12,15-16,24,27H,13-14,17-21H2,1-9H3;6-8,11-12,20,23H,9-10,13-17H2,1-5H3;3-5,8-9,17,20,25H,6-7,10-14H2,1-2H3;/q;;-1;
InChIKeyARFAMNQDSLWZSJ-UHFFFAOYSA-N
MW1536.63 g/mol
LogP19.44
Rot. Bonds12

About tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium

tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium (PubChem CID 159707936) has the molecular formula C86H112BF3N3O10SY- and a molecular weight of 1536.63 g/mol. Its IUPAC name is tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium.

Molecular Properties

Compound Nametert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium
PubChem CID159707936
Molecular FormulaC86H112BF3N3O10SY-
Molecular Weight1536.63 g/mol
Exact Mass1535.72
IUPAC Nametert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium
SMILESCc1c(CC2CCc3cccc(B4OC(C)(C)C(C)(C)O4)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1c(CC2CCc3cccc(O)c32)ccc(C2CC[N-]CC2)c1C.Cc1c(CC2CCc3cccc(OS(=O)(=O)C(F)(F)F)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.[Y]
InChIInChI=1S/C34H48BNO4.C29H36F3NO5S.C23H28NO.Y/c1-22-23(2)28(24-17-19-36(20-18-24)31(37)38-32(3,4)5)16-15-26(22)21-27-14-13-25-11-10-12-29(30(25)27)35-39-33(6,7)34(8,9)40-35;1-18-19(2)24(20-13-15-33(16-14-20)27(34)37-28(3,4)5)12-11-22(18)17-23-10-9-21-7-6-8-25(26(21)23)38-39(35,36)29(30,31)32;1-15-16(2)21(17-10-12-24-13-11-17)9-8-19(15)14-20-7-6-18-4-3-5-22(25)23(18)20;/h10-12,15-16,24,27H,13-14,17-21H2,1-9H3;6-8,11-12,20,23H,9-10,13-17H2,1-5H3;3-5,8-9,17,20,25H,6-7,10-14H2,1-2H3;/q;;-1;
InChIKeyARFAMNQDSLWZSJ-UHFFFAOYSA-N
XLogP19.44
TPSA155.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001536.63
LogP ≤ 519.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium with MolForge

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Related Compounds

tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 159707939
tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
CID 159707938
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
1-[4-[2,3-dimethyl-4-[(7-methyl-2,3-dihydro-1H-inden-1-yl)amino]phenyl]piperidin-1-yl]ethanone;N-(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)-7-methyl-2,3-dihydro-1H-inden-1-amine;yttrium
CID 159697934
tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156674588
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-(3,4-dimethyl-1H-indol-5-yl)piperidine-1-carboxylate
CID 142594147
tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-1-carboxylate
CID 176620707
tert-butyl 2-[[3-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 171773376
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium?
The IUPAC name of tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium (CID 159707936) is tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium.
What is the SMILES notation for tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium?
The canonical SMILES for tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium is Cc1c(CC2CCc3cccc(B4OC(C)(C)C(C)(C)O4)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.Cc1c(CC2CCc3cccc(O)c32)ccc(C2CC[N-]CC2)c1C.Cc1c(CC2CCc3cccc(OS(=O)(=O)C(F)(F)F)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.[Y].
What is the InChIKey of tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium?
The InChIKey is ARFAMNQDSLWZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48BNO4.C29H36F3NO5S.C23H28NO.Y/c1-22-23(2)28(24-17-19-36(20-18-24)31(37)38-32(3,4)5)16-15-26(22)21-27-14-13-25-11-10-12-29(30(25)27)35-39-33(6,7)34(8,9)40-35;1-18-19(2)24(20-13-15-33(16-14-20)27(34)37-28(3,4)5)12-11-22(18)17-23-10-9-21-7-6-8-25(26(21)23)38-39(35,36)29(30,31)32;1-15-16(2)21(17-10-12-24-13-11-17)9-8-19(15)14-20-7-6-18-4-3-5-22(25)23(18)20;/h10-12,15-16,24,27H,13-14,17-21H2,1-9H3;6-8,11-12,20,23H,9-10,13-17H2,1-5H3;3-5,8-9,17,20,25H,6-7,10-14H2,1-2H3;/q;;-1;.
What are the key properties of tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium?
tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium has a molecular weight of 1536.63 g/mol, XLogP of 19.44, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate;3-[(2,3-dimethyl-4-piperidin-1-id-4-ylphenyl)methyl]-2,3-dihydro-1H-inden-4-ol;yttrium is sourced from PubChem (CID 159707936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).