tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate

C29H36F3NO5S — CID 159707938

IUPACtert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCc1c(CC2CCc3cccc(OS(=O)(=O)C(F)(F)F)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C29H36F3NO5S/c1-18-19(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/h6-8,11-12,20,23H,9-10,13-17H2,1-5H3
InChIKeyOSJLWIKFHSDMAT-UHFFFAOYSA-N
MW567.67 g/mol
LogP6.92
Rot. Bonds5

About tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-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 (PubChem CID 159707938) has the molecular formula C29H36F3NO5S and a molecular weight of 567.67 g/mol. Its IUPAC name is tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
PubChem CID159707938
Molecular FormulaC29H36F3NO5S
Molecular Weight567.67 g/mol
Exact Mass567.23
IUPAC Nametert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
SMILESCc1c(CC2CCc3cccc(OS(=O)(=O)C(F)(F)F)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C
InChIInChI=1S/C29H36F3NO5S/c1-18-19(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/h6-8,11-12,20,23H,9-10,13-17H2,1-5H3
InChIKeyOSJLWIKFHSDMAT-UHFFFAOYSA-N
XLogP6.92
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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;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
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
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl (6R)-6-[4-[2-(trifluoromethylsulfonyloxy)phenyl]piperidin-1-yl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156674588
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[2-ethyl-4-[[6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexen-1-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130200045
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(3,4-dimethyl-1H-indol-5-yl)piperidine-1-carboxylate
CID 142594147
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 3-[2-amino-6-[2,6-bis(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 23160590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate (CID 159707938) is tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate is Cc1c(CC2CCc3cccc(OS(=O)(=O)C(F)(F)F)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.
What is the InChIKey of tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate?
The InChIKey is OSJLWIKFHSDMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3NO5S/c1-18-19(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/h6-8,11-12,20,23H,9-10,13-17H2,1-5H3.
What are the key properties of tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-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 has a molecular weight of 567.67 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,3-dimethyl-4-[[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 159707938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).