tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate

C23H36N2O3 — CID 11741009

IUPACtert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CON2C(C)(C)CCCC2(C)C)c2ccccc21
InChIInChI=1S/C23H36N2O3/c1-21(2,3)28-20(26)24-15-17(18-11-8-9-12-19(18)24)16-27-25-22(4,5)13-10-14-23(25,6)7/h8-9,11-12,17H,10,13-16H2,1-7H3
InChIKeyVPBWQOLNYWEPGH-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.50
Rot. Bonds3

About tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 11741009) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID11741009
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Nametert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CON2C(C)(C)CCCC2(C)C)c2ccccc21
InChIInChI=1S/C23H36N2O3/c1-21(2,3)28-20(26)24-15-17(18-11-8-9-12-19(18)24)16-27-25-22(4,5)13-10-14-23(25,6)7/h8-9,11-12,17H,10,13-16H2,1-7H3
InChIKeyVPBWQOLNYWEPGH-UHFFFAOYSA-N
XLogP5.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate (CID 11741009) is tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)N1CC(CON2C(C)(C)CCCC2(C)C)c2ccccc21.
What is the InChIKey of tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is VPBWQOLNYWEPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-21(2,3)28-20(26)24-15-17(18-11-8-9-12-19(18)24)16-27-25-22(4,5)13-10-14-23(25,6)7/h8-9,11-12,17H,10,13-16H2,1-7H3.
What are the key properties of tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 388.55 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 11741009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).