tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate

C28H37FN2O3 — CID 101469193

IUPACtert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H37FN2O3/c1-26(2,3)33-25(32)30-22-12-9-8-11-21(22)24(23(30)19-13-15-20(29)16-14-19)34-31-27(4,5)17-10-18-28(31,6)7/h8-9,11-16,23-24H,10,17-18H2,1-7H3/t23-,24+/m0/s1
InChIKeyXLBUNNRGWBZUEI-BJKOFHAPSA-N
MW468.61 g/mol
LogP7.34
Rot. Bonds3

About tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate

tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate (PubChem CID 101469193) has the molecular formula C28H37FN2O3 and a molecular weight of 468.61 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate
PubChem CID101469193
Molecular FormulaC28H37FN2O3
Molecular Weight468.61 g/mol
Exact Mass468.28
IUPAC Nametert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C28H37FN2O3/c1-26(2,3)33-25(32)30-22-12-9-8-11-21(22)24(23(30)19-13-15-20(29)16-14-19)34-31-27(4,5)17-10-18-28(31,6)7/h8-9,11-16,23-24H,10,17-18H2,1-7H3/t23-,24+/m0/s1
InChIKeyXLBUNNRGWBZUEI-BJKOFHAPSA-N
XLogP7.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate (CID 101469193) is tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[C@@H](ON2C(C)(C)CCCC2(C)C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate?
The InChIKey is XLBUNNRGWBZUEI-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H37FN2O3/c1-26(2,3)33-25(32)30-22-12-9-8-11-21(22)24(23(30)19-13-15-20(29)16-14-19)34-31-27(4,5)17-10-18-28(31,6)7/h8-9,11-16,23-24H,10,17-18H2,1-7H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate?
tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 468.61 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(4-fluorophenyl)-3-(2,2,6,6-tetramethylpiperidin-1-yl)oxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 101469193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).