tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate

C18H21F3N2O2 — CID 118195861

IUPACtert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=Nc3cccc(C(F)(F)F)c32)CC1
InChIInChI=1S/C18H21F3N2O2/c1-16(2,3)25-15(24)23-9-7-17(8-10-23)11-22-13-6-4-5-12(14(13)17)18(19,20)21/h4-6,11H,7-10H2,1-3H3
InChIKeyREQKIBNDPDUBCI-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.69
Rot. Bonds

About tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 118195861) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
PubChem CID118195861
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Nametert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C=Nc3cccc(C(F)(F)F)c32)CC1
InChIInChI=1S/C18H21F3N2O2/c1-16(2,3)25-15(24)23-9-7-17(8-10-23)11-22-13-6-4-5-12(14(13)17)18(19,20)21/h4-6,11H,7-10H2,1-3H3
InChIKeyREQKIBNDPDUBCI-UHFFFAOYSA-N
XLogP4.69
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Spiro[3H-indole-3,4'-piperidine], 1'-acetyl-
CID 370424
Tert-butyl 4-[2-amino-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 154869711
tert-butyl (2'S)-4'-ethenyl-2'-(4-fluorophenyl)spiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 134955311
tert-butyl 2'-(trifluoromethyl)spiro[2H-pyrrole-3,3'-indole]-1-carboxylate
CID 135026078
2'-Tert-butyl-5-fluorospiro[indole-3,4'-piperidine]-1'-carboxylic acid
CID 67374721
2-Tert-butyl-5-fluorospiro[indole-3,4'-piperidine]-1'-carboxylic acid
CID 67375458
Tert-butyl 5-fluorospiro[indole-3,4'-piperidine]-1'-carboxylate
CID 67375460
1-Boc-4-(2-pyrrolidin-1-ylmethyl-3-trifluoromethyl-phenyl)-piperazine
CID 69411027
Tert-butyl 4-(2,2-difluoro-1,3-dihydroinden-4-yl)piperazine-1-carboxylate
CID 69418491
Tert-butyl 4-(4-amino-2-(trifluoromethyl)phenyl)piperidine-1-carboxylate
CID 90028532
Tert-butyl 4-trifluoromethylspiro[indoline-3,4'-piperidine]-1'-carboxylate
CID 118195671
Tert-butyl 4-[[2-pyrrolidin-1-yl-6-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118526764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate (CID 118195861) is tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(C=Nc3cccc(C(F)(F)F)c32)CC1.
What is the InChIKey of tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is REQKIBNDPDUBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-16(2,3)25-15(24)23-9-7-17(8-10-23)11-22-13-6-4-5-12(14(13)17)18(19,20)21/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 4.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethyl)spiro[indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 118195861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).